Molecule SMILES: CC1CC(=O)C(C)C=C1
Rotational constants A, B, C (GHz): 2.52131, 1.31764, 1.0096
Dipole moment mu (Debye): 2.6775
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1269.1815
Zero-point vibrational energy (Hartree): 0.182401
Internal energy at 0 K (Hartree): -387.134771
Internal energy at 298.15 K (Hartree): -387.125599
Enthalpy at 298.15 K (Hartree): -387.124655
Free energy at 298.15 K (Hartree): -387.168915
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -2066.2239846601
Atomization energy at 298.15 K (kcal/mol): -2079.1330998081
Atomization enthalpy at 298.15 K (kcal/mol): -2090.987999836
Atomization free energy at 298.15 K (kcal/mol): -1925.0237920071