Molecule SMILES: CC1(CO1)C1CCC=C1
Rotational constants A, B, C (GHz): 3.28282, 1.15207, 1.12285
Dipole moment mu (Debye): 1.7596
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1210.2825
Zero-point vibrational energy (Hartree): 0.182685
Internal energy at 0 K (Hartree): -387.086449
Internal energy at 298.15 K (Hartree): -387.077688
Enthalpy at 298.15 K (Hartree): -387.076744
Free energy at 298.15 K (Hartree): -387.120239
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -2035.9014947621
Atomization energy at 298.15 K (kcal/mol): -2049.0685161091
Atomization enthalpy at 298.15 K (kcal/mol): -2060.923416137
Atomization free energy at 298.15 K (kcal/mol): -1894.479163923