Molecule SMILES: CC1=COC=C([O-])C1=[NH2+]
Rotational constants A, B, C (GHz): 2.34916, 1.84185, 1.03909
Dipole moment mu (Debye): 5.2172
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1359
Electronic spatial extent r2 (Bohr^2): 1093.8235
Zero-point vibrational energy (Hartree): 0.124683
Internal energy at 0 K (Hartree): -437.922461
Internal energy at 298.15 K (Hartree): -437.914305
Enthalpy at 298.15 K (Hartree): -437.91336
Free energy at 298.15 K (Hartree): -437.954785
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1648.4027645911
Atomization energy at 298.15 K (kcal/mol): -1657.505410145
Atomization enthalpy at 298.15 K (kcal/mol): -1666.394702639
Atomization free energy at 298.15 K (kcal/mol): -1538.923779397