Molecule SMILES: CC(=O)C12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.24738, 1.3657, 1.20855
Dipole moment mu (Debye): 2.6729
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1095.1146
Zero-point vibrational energy (Hartree): 0.158963
Internal energy at 0 K (Hartree): -385.876609
Internal energy at 298.15 K (Hartree): -385.868406
Enthalpy at 298.15 K (Hartree): -385.867461
Free energy at 298.15 K (Hartree): -385.910387
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1904.567626116
Atomization energy at 298.15 K (kcal/mol): -1916.307691997
Atomization enthalpy at 298.15 K (kcal/mol): -1926.975972506
Atomization free energy at 298.15 K (kcal/mol): -1776.508726941