Molecule SMILES: OC1CC2CC2C=C1
Rotational constants A, B, C (GHz): 4.03715, 1.74287, 1.35365
Dipole moment mu (Debye): 1.3462
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 926.8098
Zero-point vibrational energy (Hartree): 0.155559
Internal energy at 0 K (Hartree): -347.798646
Internal energy at 298.15 K (Hartree): -347.791485
Enthalpy at 298.15 K (Hartree): -347.790541
Free energy at 298.15 K (Hartree): -347.829794
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1759.4931928971
Atomization energy at 298.15 K (kcal/mol): -1770.9979429031
Atomization enthalpy at 298.15 K (kcal/mol): -1781.074482425
Atomization free energy at 298.15 K (kcal/mol): -1638.9110634571