Molecule SMILES: OC1CCC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.72201, 1.09946, 0.9646
Dipole moment mu (Debye): 1.8145
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1282.2272
Zero-point vibrational energy (Hartree): 0.184065
Internal energy at 0 K (Hartree): -387.095031
Internal energy at 298.15 K (Hartree): -387.086704
Enthalpy at 298.15 K (Hartree): -387.08576
Free energy at 298.15 K (Hartree): -387.127676
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -2041.2867770001
Atomization energy at 298.15 K (kcal/mol): -2054.7261372531
Atomization enthalpy at 298.15 K (kcal/mol): -2066.581037281
Atomization free energy at 298.15 K (kcal/mol): -1899.145948356