Molecule SMILES: CC1CCC=C1C1CO1
Rotational constants A, B, C (GHz): 2.89499, 1.22214, 1.00951
Dipole moment mu (Debye): 1.7115
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1262.4361
Zero-point vibrational energy (Hartree): 0.183121
Internal energy at 0 K (Hartree): -387.085699
Internal energy at 298.15 K (Hartree): -387.076941
Enthalpy at 298.15 K (Hartree): -387.075997
Free energy at 298.15 K (Hartree): -387.119308
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -2035.430863012
Atomization energy at 298.15 K (kcal/mol): -2048.5997668861
Atomization enthalpy at 298.15 K (kcal/mol): -2060.454666914
Atomization free energy at 298.15 K (kcal/mol): -1893.8949530441