Molecule SMILES: CC1OC2CCC2C=C1
Rotational constants A, B, C (GHz): 3.05071, 1.42583, 1.12052
Dipole moment mu (Debye): 0.9731
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1162.5318
Zero-point vibrational energy (Hartree): 0.183925
Internal energy at 0 K (Hartree): -387.091781
Internal energy at 298.15 K (Hartree): -387.083717
Enthalpy at 298.15 K (Hartree): -387.082772
Free energy at 298.15 K (Hartree): -387.124245
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -2039.2473727501
Atomization energy at 298.15 K (kcal/mol): -2052.85176787
Atomization enthalpy at 298.15 K (kcal/mol): -2064.706040389
Atomization free energy at 298.15 K (kcal/mol): -1896.992964977