Molecule SMILES: CCC1OC2C=CCC12
Rotational constants A, B, C (GHz): 2.96006, 1.28433, 1.16583
Dipole moment mu (Debye): 1.8027
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1183.2871
Zero-point vibrational energy (Hartree): 0.184103
Internal energy at 0 K (Hartree): -387.091074
Internal energy at 298.15 K (Hartree): -387.082861
Enthalpy at 298.15 K (Hartree): -387.081917
Free energy at 298.15 K (Hartree): -387.124061
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -2038.803723887
Atomization energy at 298.15 K (kcal/mol): -2052.314620166
Atomization enthalpy at 298.15 K (kcal/mol): -2064.169520194
Atomization free energy at 298.15 K (kcal/mol): -1896.877503321