Molecule SMILES: CC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.64219, 2.84168, 2.44488
Dipole moment mu (Debye): 0.1766
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 643.7864
Zero-point vibrational energy (Hartree): 0.14978
Internal energy at 0 K (Hartree): -272.554824
Internal energy at 298.15 K (Hartree): -272.548828
Enthalpy at 298.15 K (Hartree): -272.547883
Free energy at 298.15 K (Hartree): -272.584029
Heat capacity at 298.15 K (cal/mol K): 24.764
Atomization energy at 0 K (kcal/mol): -1647.01659721
Atomization energy at 298.15 K (kcal/mol): -1658.3638424571
Atomization enthalpy at 298.15 K (kcal/mol): -1667.847385974
Atomization free energy at 298.15 K (kcal/mol): -1534.59835986