Molecule SMILES: COc1c[nH]c(n1)C=O
Rotational constants A, B, C (GHz): 3.35684, 1.12232, 0.84558
Dipole moment mu (Debye): 4.4677
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1287.7953
Zero-point vibrational energy (Hartree): 0.112958
Internal energy at 0 K (Hartree): -453.983728
Internal energy at 298.15 K (Hartree): -453.975534
Enthalpy at 298.15 K (Hartree): -453.97459
Free energy at 298.15 K (Hartree): -454.017001
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1538.24418715
Atomization energy at 298.15 K (kcal/mol): -1546.433807109
Atomization enthalpy at 298.15 K (kcal/mol): -1554.730731107
Atomization free energy at 298.15 K (kcal/mol): -1435.738081964