Molecule SMILES: OC1CC2CC2CC=C1
Rotational constants A, B, C (GHz): 2.68419, 1.4064, 1.01967
Dipole moment mu (Debye): 1.6573
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1204.4196
Zero-point vibrational energy (Hartree): 0.184791
Internal energy at 0 K (Hartree): -387.083966
Internal energy at 298.15 K (Hartree): -387.075796
Enthalpy at 298.15 K (Hartree): -387.074852
Free energy at 298.15 K (Hartree): -387.116348
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -2034.343389915
Atomization energy at 298.15 K (kcal/mol): -2047.8812690811
Atomization enthalpy at 298.15 K (kcal/mol): -2059.736169109
Atomization free energy at 298.15 K (kcal/mol): -1892.0375264041