Molecule SMILES: CC1CC2(O)CCC=C12
Rotational constants A, B, C (GHz): 2.52327, 1.52753, 1.15786
Dipole moment mu (Debye): 1.5297
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1156.3827
Zero-point vibrational energy (Hartree): 0.182496
Internal energy at 0 K (Hartree): -387.078326
Internal energy at 298.15 K (Hartree): -387.069616
Enthalpy at 298.15 K (Hartree): -387.068672
Free energy at 298.15 K (Hartree): -387.111228
Heat capacity at 298.15 K (cal/mol K): 34.347
Atomization energy at 0 K (kcal/mol): -2030.8042391551
Atomization energy at 298.15 K (kcal/mol): -2044.0032634611
Atomization enthalpy at 298.15 K (kcal/mol): -2055.858163489
Atomization free energy at 298.15 K (kcal/mol): -1888.824680324