Molecule SMILES: COc1c([nH]cn1)C=O
Rotational constants A, B, C (GHz): 2.95937, 1.30175, 0.90925
Dipole moment mu (Debye): 2.6724
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1211.9588
Zero-point vibrational energy (Hartree): 0.11373
Internal energy at 0 K (Hartree): -453.995848
Internal energy at 298.15 K (Hartree): -453.987687
Enthalpy at 298.15 K (Hartree): -453.986743
Free energy at 298.15 K (Hartree): -454.029135
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1545.8495962301
Atomization energy at 298.15 K (kcal/mol): -1554.059923986
Atomization enthalpy at 298.15 K (kcal/mol): -1562.356847984
Atomization free energy at 298.15 K (kcal/mol): -1443.3522761701