Molecule SMILES: CC1=C(C)CC(C1)C=O
Rotational constants A, B, C (GHz): 3.15742, 0.98109, 0.78169
Dipole moment mu (Debye): 3.1963
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1484.229
Zero-point vibrational energy (Hartree): 0.18085
Internal energy at 0 K (Hartree): -387.131818
Internal energy at 298.15 K (Hartree): -387.122023
Enthalpy at 298.15 K (Hartree): -387.121078
Free energy at 298.15 K (Hartree): -387.16699
Heat capacity at 298.15 K (cal/mol K): 35.524
Atomization energy at 0 K (kcal/mol): -2064.3709505831
Atomization energy at 298.15 K (kcal/mol): -2076.8891276241
Atomization enthalpy at 298.15 K (kcal/mol): -2088.743400143
Atomization free energy at 298.15 K (kcal/mol): -1923.8158371821