Molecule SMILES: CC1OC2CCC2=C1C
Rotational constants A, B, C (GHz): 2.53779, 1.56221, 1.10499
Dipole moment mu (Debye): 1.5052
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1175.1068
Zero-point vibrational energy (Hartree): 0.182207
Internal energy at 0 K (Hartree): -387.076747
Internal energy at 298.15 K (Hartree): -387.067956
Enthalpy at 298.15 K (Hartree): -387.067012
Free energy at 298.15 K (Hartree): -387.109969
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -2029.8134024441
Atomization energy at 298.15 K (kcal/mol): -2042.961598521
Atomization enthalpy at 298.15 K (kcal/mol): -2054.816498549
Atomization free energy at 298.15 K (kcal/mol): -1888.034646493