Molecule SMILES: OC1CC=CC1C1CC1
Rotational constants A, B, C (GHz): 3.09816, 1.19182, 0.97723
Dipole moment mu (Debye): 1.3678
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1275.6669
Zero-point vibrational energy (Hartree): 0.183443
Internal energy at 0 K (Hartree): -387.083878
Internal energy at 298.15 K (Hartree): -387.075347
Enthalpy at 298.15 K (Hartree): -387.074403
Free energy at 298.15 K (Hartree): -387.117229
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -2034.2881691231
Atomization energy at 298.15 K (kcal/mol): -2047.5995175401
Atomization enthalpy at 298.15 K (kcal/mol): -2059.454417568
Atomization free energy at 298.15 K (kcal/mol): -1892.590361833