Molecule SMILES: CC1=CC(=O)[CH-]OC1=[NH2+]
Rotational constants A, B, C (GHz): 3.01909, 1.38884, 0.95776
Dipole moment mu (Debye): 7.7066
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1128
Electronic spatial extent r2 (Bohr^2): 1173.0666
Zero-point vibrational energy (Hartree): 0.123743
Internal energy at 0 K (Hartree): -437.902854
Internal energy at 298.15 K (Hartree): -437.894473
Enthalpy at 298.15 K (Hartree): -437.893528
Free energy at 298.15 K (Hartree): -437.935525
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1636.0991956281
Atomization energy at 298.15 K (kcal/mol): -1645.0606516571
Atomization enthalpy at 298.15 K (kcal/mol): -1653.949944151
Atomization free energy at 298.15 K (kcal/mol): -1526.837956057