Molecule SMILES: O=CC12CC3C(C1)C3C2
Rotational constants A, B, C (GHz): 3.6069, 1.39321, 1.36412
Dipole moment mu (Debye): 2.8626
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1010.6104
Zero-point vibrational energy (Hartree): 0.161785
Internal energy at 0 K (Hartree): -385.914992
Internal energy at 298.15 K (Hartree): -385.907963
Enthalpy at 298.15 K (Hartree): -385.907018
Free energy at 298.15 K (Hartree): -385.94652
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1928.653304063
Atomization energy at 298.15 K (kcal/mol): -1941.13006551
Atomization enthalpy at 298.15 K (kcal/mol): -1951.798346019
Atomization free energy at 298.15 K (kcal/mol): -1799.182509638