Molecule SMILES: OC12CC=CC3C1CC23
Rotational constants A, B, C (GHz): 2.77797, 2.01461, 1.36832
Dipole moment mu (Debye): 1.3296
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 957.3187
Zero-point vibrational energy (Hartree): 0.161453
Internal energy at 0 K (Hartree): -385.854519
Internal energy at 298.15 K (Hartree): -385.847587
Enthalpy at 298.15 K (Hartree): -385.846643
Free energy at 298.15 K (Hartree): -385.885216
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1890.705952306
Atomization energy at 298.15 K (kcal/mol): -1903.243582126
Atomization enthalpy at 298.15 K (kcal/mol): -1913.912490144
Atomization free energy at 298.15 K (kcal/mol): -1760.7136979021