Molecule SMILES: OC1CC2CC=CC2C1
Rotational constants A, B, C (GHz): 3.46214, 1.22007, 1.034
Dipole moment mu (Debye): 1.3741
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1207.0365
Zero-point vibrational energy (Hartree): 0.18532
Internal energy at 0 K (Hartree): -387.116767
Internal energy at 298.15 K (Hartree): -387.108824
Enthalpy at 298.15 K (Hartree): -387.10788
Free energy at 298.15 K (Hartree): -387.149466
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -2054.926312624
Atomization energy at 298.15 K (kcal/mol): -2068.6066363331
Atomization enthalpy at 298.15 K (kcal/mol): -2080.461536361
Atomization free energy at 298.15 K (kcal/mol): -1912.819369466