Molecule SMILES: CC1OC11CC=C(C)C1
Rotational constants A, B, C (GHz): 4.11125, 0.99512, 0.89625
Dipole moment mu (Debye): 1.7756
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1392.2932
Zero-point vibrational energy (Hartree): 0.181223
Internal energy at 0 K (Hartree): -387.101951
Internal energy at 298.15 K (Hartree): -387.09276
Enthalpy at 298.15 K (Hartree): -387.091816
Free energy at 298.15 K (Hartree): -387.135981
Heat capacity at 298.15 K (cal/mol K): 34.829
Atomization energy at 0 K (kcal/mol): -2045.62913928
Atomization energy at 298.15 K (kcal/mol): -2058.526331757
Atomization enthalpy at 298.15 K (kcal/mol): -2070.381231785
Atomization free energy at 298.15 K (kcal/mol): -1904.357410601