Molecule SMILES: O=CC12CC1CC2
Rotational constants A, B, C (GHz): 5.18969, 2.25, 1.85181
Dipole moment mu (Debye): 3.1528
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 707.5096
Zero-point vibrational energy (Hartree): 0.125386
Internal energy at 0 K (Hartree): -308.504896
Internal energy at 298.15 K (Hartree): -308.498548
Enthalpy at 298.15 K (Hartree): -308.497604
Free energy at 298.15 K (Hartree): -308.535055
Heat capacity at 298.15 K (cal/mol K): 23.798
Atomization energy at 0 K (kcal/mol): -1479.353095009
Atomization energy at 298.15 K (kcal/mol): -1488.701724091
Atomization enthalpy at 298.15 K (kcal/mol): -1496.999903107
Atomization free energy at 298.15 K (kcal/mol): -1380.648439345