Molecule SMILES: OC12C=CCC3CC1C23
Rotational constants A, B, C (GHz): 2.67238, 1.903, 1.39868
Dipole moment mu (Debye): 1.2511
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 970.3629
Zero-point vibrational energy (Hartree): 0.161066
Internal energy at 0 K (Hartree): -385.869142
Internal energy at 298.15 K (Hartree): -385.861942
Enthalpy at 298.15 K (Hartree): -385.860998
Free energy at 298.15 K (Hartree): -385.900114
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1899.8820164131
Atomization energy at 298.15 K (kcal/mol): -1912.251473821
Atomization enthalpy at 298.15 K (kcal/mol): -1922.920381839
Atomization free energy at 298.15 K (kcal/mol): -1770.062326984