Molecule SMILES: CC1(C)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.63774, 1.57288, 1.32462
Dipole moment mu (Debye): 2.8827
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1023.1601
Zero-point vibrational energy (Hartree): 0.150918
Internal energy at 0 K (Hartree): -384.938592
Internal energy at 298.15 K (Hartree): -384.929504
Enthalpy at 298.15 K (Hartree): -384.92856
Free energy at 298.15 K (Hartree): -384.97185
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1710.6347146481
Atomization energy at 298.15 K (kcal/mol): -1720.9296273021
Atomization enthalpy at 298.15 K (kcal/mol): -1731.006166824
Atomization free energy at 298.15 K (kcal/mol): -1591.1206055261