Molecule SMILES: CC1CC2C=CC1C2=O
Rotational constants A, B, C (GHz): 2.65216, 1.59406, 1.48759
Dipole moment mu (Debye): 2.7391
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1002.0876
Zero-point vibrational energy (Hartree): 0.161231
Internal energy at 0 K (Hartree): -385.920249
Internal energy at 298.15 K (Hartree): -385.912728
Enthalpy at 298.15 K (Hartree): -385.911784
Free energy at 298.15 K (Hartree): -385.951949
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1931.9521188761
Atomization energy at 298.15 K (kcal/mol): -1944.1201458951
Atomization enthalpy at 298.15 K (kcal/mol): -1954.789053913
Atomization free energy at 298.15 K (kcal/mol): -1802.5892559991