Molecule SMILES: c1c(c(c[nH]1)O)NC=O
Rotational constants A, B, C (GHz): 3.04349, 1.29565, 0.90877
Dipole moment mu (Debye): 4.1906
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1190.8587
Zero-point vibrational energy (Hartree): 0.113439
Internal energy at 0 K (Hartree): -453.996593
Internal energy at 298.15 K (Hartree): -453.988065
Enthalpy at 298.15 K (Hartree): -453.987121
Free energy at 298.15 K (Hartree): -454.029979
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1546.3170904351
Atomization energy at 298.15 K (kcal/mol): -1554.297122388
Atomization enthalpy at 298.15 K (kcal/mol): -1562.594046386
Atomization free energy at 298.15 K (kcal/mol): -1443.8818937661