Molecule SMILES: CC1(C)CC1(O)C=O
Rotational constants A, B, C (GHz): 2.77183, 1.94542, 1.41073
Dipole moment mu (Debye): 2.2291
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 939.3203
Zero-point vibrational energy (Hartree): 0.150433
Internal energy at 0 K (Hartree): -384.942948
Internal energy at 298.15 K (Hartree): -384.933976
Enthalpy at 298.15 K (Hartree): -384.933032
Free energy at 298.15 K (Hartree): -384.975597
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1713.3681438521
Atomization energy at 298.15 K (kcal/mol): -1723.73584755
Atomization enthalpy at 298.15 K (kcal/mol): -1733.812387072
Atomization free energy at 298.15 K (kcal/mol): -1593.4718817491