Molecule SMILES: CCC12CC3=CCC1C23
Rotational constants A, B, C (GHz): 3.24816, 1.33539, 1.21224
Dipole moment mu (Debye): 1.099
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1141.71
Zero-point vibrational energy (Hartree): 0.182825
Internal energy at 0 K (Hartree): -349.860348
Internal energy at 298.15 K (Hartree): -349.852301
Enthalpy at 298.15 K (Hartree): -349.851357
Free energy at 298.15 K (Hartree): -349.892736
Heat capacity at 298.15 K (cal/mol K): 32.339
Atomization energy at 0 K (kcal/mol): -2030.696935116
Atomization energy at 298.15 K (kcal/mol): -2044.3126253981
Atomization enthalpy at 298.15 K (kcal/mol): -2056.167525426
Atomization free energy at 298.15 K (kcal/mol): -1888.6508603311