Molecule SMILES: CCC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.02717, 1.6741, 1.54588
Dipole moment mu (Debye): 0.2034
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 934.8532
Zero-point vibrational energy (Hartree): 0.178251
Internal energy at 0 K (Hartree): -311.842434
Internal energy at 298.15 K (Hartree): -311.835088
Enthalpy at 298.15 K (Hartree): -311.834143
Free energy at 298.15 K (Hartree): -311.873779
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1923.3037898381
Atomization energy at 298.15 K (kcal/mol): -1936.470183676
Atomization enthalpy at 298.15 K (kcal/mol): -1947.732087699
Atomization free energy at 298.15 K (kcal/mol): -1789.7303415711