Molecule SMILES: OC12CC=C3CC1C23
Rotational constants A, B, C (GHz): 3.76932, 2.4509, 1.78812
Dipole moment mu (Debye): 1.7037
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 749.4526
Zero-point vibrational energy (Hartree): 0.130683
Internal energy at 0 K (Hartree): -346.495836
Internal energy at 298.15 K (Hartree): -346.489529
Enthalpy at 298.15 K (Hartree): -346.488584
Free energy at 298.15 K (Hartree): -346.525622
Heat capacity at 298.15 K (cal/mol K): 26.301
Atomization energy at 0 K (kcal/mol): -1569.819812521
Atomization energy at 298.15 K (kcal/mol): -1580.0833497251
Atomization enthalpy at 298.15 K (kcal/mol): -1588.973269728
Atomization free energy at 298.15 K (kcal/mol): -1461.7539775951