Molecule SMILES: OC1CCC=C1C1CC1
Rotational constants A, B, C (GHz): 2.98217, 1.23217, 1.01827
Dipole moment mu (Debye): 1.3857
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1254.7119
Zero-point vibrational energy (Hartree): 0.183764
Internal energy at 0 K (Hartree): -387.092266
Internal energy at 298.15 K (Hartree): -387.083566
Enthalpy at 298.15 K (Hartree): -387.082621
Free energy at 298.15 K (Hartree): -387.125824
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -2039.551714615
Atomization energy at 298.15 K (kcal/mol): -2052.757014011
Atomization enthalpy at 298.15 K (kcal/mol): -2064.61128653
Atomization free energy at 298.15 K (kcal/mol): -1897.983801688