Molecule SMILES: CC(C=O)C1CCO1
Rotational constants A, B, C (GHz): 2.76806, 1.84096, 1.36896
Dipole moment mu (Debye): 1.8764
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 966.0963
Zero-point vibrational energy (Hartree): 0.152229
Internal energy at 0 K (Hartree): -384.931507
Internal energy at 298.15 K (Hartree): -384.92292
Enthalpy at 298.15 K (Hartree): -384.921976
Free energy at 298.15 K (Hartree): -384.965315
Heat capacity at 298.15 K (cal/mol K): 30.099
Atomization energy at 0 K (kcal/mol): -1706.1888133831
Atomization energy at 298.15 K (kcal/mol): -1716.798108046
Atomization enthalpy at 298.15 K (kcal/mol): -1726.874647568
Atomization free energy at 298.15 K (kcal/mol): -1587.019834211