Molecule SMILES: CC1CC(=O)CC=C1C
Rotational constants A, B, C (GHz): 2.62512, 1.30749, 0.93794
Dipole moment mu (Debye): 2.9855
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1293.237
Zero-point vibrational energy (Hartree): 0.182327
Internal energy at 0 K (Hartree): -387.137961
Internal energy at 298.15 K (Hartree): -387.128877
Enthalpy at 298.15 K (Hartree): -387.127933
Free energy at 298.15 K (Hartree): -387.171768
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -2068.2257383701
Atomization energy at 298.15 K (kcal/mol): -2081.19007431
Atomization enthalpy at 298.15 K (kcal/mol): -2093.044974338
Atomization free energy at 298.15 K (kcal/mol): -1926.814075184