Molecule SMILES: CC1C(=O)CC1(C)CO
Rotational constants A, B, C (GHz): 2.59217, 1.16243, 0.99538
Dipole moment mu (Debye): 3.6868
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1286.0556
Zero-point vibrational energy (Hartree): 0.179494
Internal energy at 0 K (Hartree): -424.23767
Internal energy at 298.15 K (Hartree): -424.227468
Enthalpy at 298.15 K (Hartree): -424.226524
Free energy at 298.15 K (Hartree): -424.272695
Heat capacity at 298.15 K (cal/mol K): 37.622
Atomization energy at 0 K (kcal/mol): -1994.1181804881
Atomization energy at 298.15 K (kcal/mol): -2006.380333857
Atomization enthalpy at 298.15 K (kcal/mol): -2018.235233885
Atomization free energy at 298.15 K (kcal/mol): -1853.214799592