Molecule SMILES: CC1C(C)C(=O)C1CO
Rotational constants A, B, C (GHz): 2.45595, 1.28621, 0.96759
Dipole moment mu (Debye): 3.5183
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1287.5895
Zero-point vibrational energy (Hartree): 0.180979
Internal energy at 0 K (Hartree): -424.237964
Internal energy at 298.15 K (Hartree): -424.228037
Enthalpy at 298.15 K (Hartree): -424.227093
Free energy at 298.15 K (Hartree): -424.272832
Heat capacity at 298.15 K (cal/mol K): 36.481
Atomization energy at 0 K (kcal/mol): -1994.302668134
Atomization energy at 298.15 K (kcal/mol): -2006.737386478
Atomization enthalpy at 298.15 K (kcal/mol): -2018.5922865061
Atomization free energy at 298.15 K (kcal/mol): -1853.3007683251