Molecule SMILES: Cc1cc(co1)N(=O)=O
Rotational constants A, B, C (GHz): 4.63531, 1.05918, 0.86682
Dipole moment mu (Debye): 4.604
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1250.8335
Zero-point vibrational energy (Hartree): 0.100389
Internal energy at 0 K (Hartree): -473.778195
Internal energy at 298.15 K (Hartree): -473.770424
Enthalpy at 298.15 K (Hartree): -473.76948
Free energy at 298.15 K (Hartree): -473.811128
Heat capacity at 298.15 K (cal/mol K): 27.756
Atomization energy at 0 K (kcal/mol): -1421.541318348
Atomization energy at 298.15 K (kcal/mol): -1429.10782187
Atomization enthalpy at 298.15 K (kcal/mol): -1436.8117498631
Atomization free energy at 298.15 K (kcal/mol): -1325.5594242351