Molecule SMILES: CC1C=C(C=O)C2CC12
Rotational constants A, B, C (GHz): 3.41472, 1.17555, 0.96653
Dipole moment mu (Debye): 3.512
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1245.9051
Zero-point vibrational energy (Hartree): 0.159546
Internal energy at 0 K (Hartree): -385.907429
Internal energy at 298.15 K (Hartree): -385.899186
Enthalpy at 298.15 K (Hartree): -385.898242
Free energy at 298.15 K (Hartree): -385.940253
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1923.907453496
Atomization energy at 298.15 K (kcal/mol): -1935.6224190171
Atomization enthalpy at 298.15 K (kcal/mol): -1946.291327035
Atomization free energy at 298.15 K (kcal/mol): -1795.249910735