Molecule SMILES: CCC1C(=O)CC1(C)O
Rotational constants A, B, C (GHz): 2.12986, 1.33569, 1.02366
Dipole moment mu (Debye): 2.9787
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1279.3672
Zero-point vibrational energy (Hartree): 0.179337
Internal energy at 0 K (Hartree): -424.24429
Internal energy at 298.15 K (Hartree): -424.234229
Enthalpy at 298.15 K (Hartree): -424.233285
Free energy at 298.15 K (Hartree): -424.279063
Heat capacity at 298.15 K (cal/mol K): 37.671
Atomization energy at 0 K (kcal/mol): -1998.272290068
Atomization energy at 298.15 K (kcal/mol): -2010.6229222061
Atomization enthalpy at 298.15 K (kcal/mol): -2022.4778222341
Atomization free energy at 298.15 K (kcal/mol): -1857.210776904