Molecule SMILES: O=C1CC=CC1C1CC1
Rotational constants A, B, C (GHz): 2.97231, 1.30831, 0.96396
Dipole moment mu (Debye): 2.3925
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1232.5013
Zero-point vibrational energy (Hartree): 0.159379
Internal energy at 0 K (Hartree): -385.906317
Internal energy at 298.15 K (Hartree): -385.89803
Enthalpy at 298.15 K (Hartree): -385.897086
Free energy at 298.15 K (Hartree): -385.940175
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1923.2096634881
Atomization energy at 298.15 K (kcal/mol): -1934.8970186131
Atomization enthalpy at 298.15 K (kcal/mol): -1945.565926631
Atomization free energy at 298.15 K (kcal/mol): -1795.200965033