Molecule SMILES: CC1OC2CCC=C12
Rotational constants A, B, C (GHz): 4.09447, 1.79126, 1.43257
Dipole moment mu (Debye): 1.439
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 918.2544
Zero-point vibrational energy (Hartree): 0.154715
Internal energy at 0 K (Hartree): -347.779824
Internal energy at 298.15 K (Hartree): -347.772653
Enthalpy at 298.15 K (Hartree): -347.771709
Free energy at 298.15 K (Hartree): -347.811028
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1747.6822184991
Atomization energy at 298.15 K (kcal/mol): -1759.180693415
Atomization enthalpy at 298.15 K (kcal/mol): -1769.257232937
Atomization free energy at 298.15 K (kcal/mol): -1627.135229563