Molecule SMILES: C1CC(C1)OC=O
Rotational constants A, B, C (GHz): 9.30716, 1.3292, 1.24484
Dipole moment mu (Debye): 4.0416
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 940.1857
Zero-point vibrational energy (Hartree): 0.124876
Internal energy at 0 K (Hartree): -345.667357
Internal energy at 298.15 K (Hartree): -345.660396
Enthalpy at 298.15 K (Hartree): -345.659452
Free energy at 298.15 K (Hartree): -345.69918
Heat capacity at 298.15 K (cal/mol K): 24.367
Atomization energy at 0 K (kcal/mol): -1444.622981895
Atomization energy at 298.15 K (kcal/mol): -1453.586320451
Atomization enthalpy at 298.15 K (kcal/mol): -1461.884499467
Atomization free energy at 298.15 K (kcal/mol): -1346.706477535