Molecule SMILES: COc1[nH]cc(n1)C=O
Rotational constants A, B, C (GHz): 3.38638, 1.11828, 0.84515
Dipole moment mu (Debye): 5.7455
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1288.4486
Zero-point vibrational energy (Hartree): 0.113148
Internal energy at 0 K (Hartree): -453.990559
Internal energy at 298.15 K (Hartree): -453.982309
Enthalpy at 298.15 K (Hartree): -453.981365
Free energy at 298.15 K (Hartree): -454.023893
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1542.5307011291
Atomization energy at 298.15 K (kcal/mol): -1550.6851805841
Atomization enthalpy at 298.15 K (kcal/mol): -1558.982104582
Atomization free energy at 298.15 K (kcal/mol): -1440.062873992