Molecule SMILES: O=CCC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.82732, 1.07181, 1.02941
Dipole moment mu (Debye): 2.7147
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1218.2518
Zero-point vibrational energy (Hartree): 0.159116
Internal energy at 0 K (Hartree): -385.864656
Internal energy at 298.15 K (Hartree): -385.856706
Enthalpy at 298.15 K (Hartree): -385.855762
Free energy at 298.15 K (Hartree): -385.897976
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1897.0670110391
Atomization energy at 298.15 K (kcal/mol): -1908.9658366971
Atomization enthalpy at 298.15 K (kcal/mol): -1919.634744715
Atomization free energy at 298.15 K (kcal/mol): -1768.720712742