Molecule SMILES: Cc1c(oc(=O)[nH]1)OC
Rotational constants A, B, C (GHz): 2.35828, 1.47712, 0.94325
Dipole moment mu (Debye): 4.3665
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1210.9587
Zero-point vibrational energy (Hartree): 0.123128
Internal energy at 0 K (Hartree): -475.073158
Internal energy at 298.15 K (Hartree): -475.06406
Enthalpy at 298.15 K (Hartree): -475.063116
Free energy at 298.15 K (Hartree): -475.107398
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1606.290635601
Atomization energy at 298.15 K (kcal/mol): -1614.801540168
Atomization enthalpy at 298.15 K (kcal/mol): -1623.691460171
Atomization free energy at 298.15 K (kcal/mol): -1497.7579339791