Molecule SMILES: OC1CC(C=C1)C1CC1
Rotational constants A, B, C (GHz): 4.15378, 0.91753, 0.81942
Dipole moment mu (Debye): 1.7393
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1447.2114
Zero-point vibrational energy (Hartree): 0.183499
Internal energy at 0 K (Hartree): -387.084379
Internal energy at 298.15 K (Hartree): -387.075679
Enthalpy at 298.15 K (Hartree): -387.074735
Free energy at 298.15 K (Hartree): -387.11824
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -2034.6025511321
Atomization energy at 298.15 K (kcal/mol): -2047.8078505281
Atomization enthalpy at 298.15 K (kcal/mol): -2059.662750556
Atomization free energy at 298.15 K (kcal/mol): -1893.2247734321