Molecule SMILES: OC12CC(C1)CC=C2
Rotational constants A, B, C (GHz): 3.57521, 2.18131, 1.73557
Dipole moment mu (Debye): 1.3898
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 808.9814
Zero-point vibrational energy (Hartree): 0.155528
Internal energy at 0 K (Hartree): -347.801989
Internal energy at 298.15 K (Hartree): -347.795317
Enthalpy at 298.15 K (Hartree): -347.794372
Free energy at 298.15 K (Hartree): -347.832125
Heat capacity at 298.15 K (cal/mol K): 27.985
Atomization energy at 0 K (kcal/mol): -1761.590955484
Atomization energy at 298.15 K (kcal/mol): -1773.4025573911
Atomization enthalpy at 298.15 K (kcal/mol): -1783.478469404
Atomization free energy at 298.15 K (kcal/mol): -1640.3737869361