Molecule SMILES: OCC(CC1CC1)C=O
Rotational constants A, B, C (GHz): 2.72364, 0.866, 0.73444
Dipole moment mu (Debye): 2.8525
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1597.5063
Zero-point vibrational energy (Hartree): 0.180285
Internal energy at 0 K (Hartree): -424.215167
Internal energy at 298.15 K (Hartree): -424.204892
Enthalpy at 298.15 K (Hartree): -424.203948
Free energy at 298.15 K (Hartree): -424.251766
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -1979.9973454611
Atomization energy at 298.15 K (kcal/mol): -1992.213690673
Atomization enthalpy at 298.15 K (kcal/mol): -2004.068590701
Atomization free energy at 298.15 K (kcal/mol): -1840.0816637311