Molecule SMILES: CC(O)(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 2.70626, 1.30683, 1.09409
Dipole moment mu (Debye): 1.7236
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 1203.5464
Zero-point vibrational energy (Hartree): 0.180899
Internal energy at 0 K (Hartree): -424.19241
Internal energy at 298.15 K (Hartree): -424.183066
Enthalpy at 298.15 K (Hartree): -424.182122
Free energy at 298.15 K (Hartree): -424.226379
Heat capacity at 298.15 K (cal/mol K): 35.866
Atomization energy at 0 K (kcal/mol): -1965.7171231481
Atomization energy at 298.15 K (kcal/mol): -1978.5176792391
Atomization enthalpy at 298.15 K (kcal/mol): -1990.372579267
Atomization free energy at 298.15 K (kcal/mol): -1824.151092748