Molecule SMILES: OC12CC=C3CCC1C23
Rotational constants A, B, C (GHz): 3.0864, 1.72729, 1.35585
Dipole moment mu (Debye): 1.6928
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 982.6658
Zero-point vibrational energy (Hartree): 0.161238
Internal energy at 0 K (Hartree): -385.850965
Internal energy at 298.15 K (Hartree): -385.84386
Enthalpy at 298.15 K (Hartree): -385.842916
Free energy at 298.15 K (Hartree): -385.881835
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1888.47578532
Atomization energy at 298.15 K (kcal/mol): -1900.9048560831
Atomization enthalpy at 298.15 K (kcal/mol): -1911.573764101
Atomization free energy at 298.15 K (kcal/mol): -1758.5920899731