Molecule SMILES: OC1CC=C2CC3C1C23
Rotational constants A, B, C (GHz): 2.75226, 1.77227, 1.5566
Dipole moment mu (Debye): 1.4377
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 943.2652
Zero-point vibrational energy (Hartree): 0.160992
Internal energy at 0 K (Hartree): -385.821079
Internal energy at 298.15 K (Hartree): -385.813767
Enthalpy at 298.15 K (Hartree): -385.812822
Free energy at 298.15 K (Hartree): -385.852398
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1869.722051346
Atomization energy at 298.15 K (kcal/mol): -1882.021227746
Atomization enthalpy at 298.15 K (kcal/mol): -1892.689508255
Atomization free energy at 298.15 K (kcal/mol): -1740.1201075401