Molecule SMILES: OC1CC2(O)CCC=C12
Rotational constants A, B, C (GHz): 2.548, 1.54788, 1.16365
Dipole moment mu (Debye): 1.9459
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1103.6038
Zero-point vibrational energy (Hartree): 0.15896
Internal energy at 0 K (Hartree): -423.001057
Internal energy at 298.15 K (Hartree): -422.992592
Enthalpy at 298.15 K (Hartree): -422.991647
Free energy at 298.15 K (Hartree): -423.033791
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1845.9840133851
Atomization energy at 298.15 K (kcal/mol): -1857.5590443991
Atomization enthalpy at 298.15 K (kcal/mol): -1868.227324908
Atomization free energy at 298.15 K (kcal/mol): -1717.013971142