Molecule SMILES: CC12CC=C3CC1C23C
Rotational constants A, B, C (GHz): 2.2286, 1.92283, 1.50734
Dipole moment mu (Debye): 0.9636
Isotropic polarizability alpha (Bohr^3): 89.66
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1022.0198
Zero-point vibrational energy (Hartree): 0.181881
Internal energy at 0 K (Hartree): -349.866493
Internal energy at 298.15 K (Hartree): -349.858165
Enthalpy at 298.15 K (Hartree): -349.857221
Free energy at 298.15 K (Hartree): -349.898505
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -2034.552977921
Atomization energy at 298.15 K (kcal/mol): -2047.9923381741
Atomization enthalpy at 298.15 K (kcal/mol): -2059.847238202
Atomization free energy at 298.15 K (kcal/mol): -1892.2709597521