Molecule SMILES: OC1CC=C(C1)C1CC1
Rotational constants A, B, C (GHz): 3.44319, 1.02197, 0.90851
Dipole moment mu (Debye): 1.0543
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1367.9776
Zero-point vibrational energy (Hartree): 0.183275
Internal energy at 0 K (Hartree): -387.090423
Internal energy at 298.15 K (Hartree): -387.081695
Enthalpy at 298.15 K (Hartree): -387.080751
Free energy at 298.15 K (Hartree): -387.124216
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -2038.395215528
Atomization energy at 298.15 K (kcal/mol): -2051.5829446721
Atomization enthalpy at 298.15 K (kcal/mol): -2063.4378447
Atomization free energy at 298.15 K (kcal/mol): -1896.974767216