Molecule SMILES: CC1(CCOCO1)C=O
Rotational constants A, B, C (GHz): 2.38142, 1.46381, 1.30255
Dipole moment mu (Debye): 0.8694
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1080.1252
Zero-point vibrational energy (Hartree): 0.158544
Internal energy at 0 K (Hartree): -460.176461
Internal energy at 298.15 K (Hartree): -460.167835
Enthalpy at 298.15 K (Hartree): -460.166891
Free energy at 298.15 K (Hartree): -460.209636
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1819.3757492581
Atomization energy at 298.15 K (kcal/mol): -1830.8491238141
Atomization enthalpy at 298.15 K (kcal/mol): -1841.5180318321
Atomization free energy at 298.15 K (kcal/mol): -1690.426414812