Molecule SMILES: O=C1CC2CC3CC1C23
Rotational constants A, B, C (GHz): 2.88516, 1.77491, 1.38561
Dipole moment mu (Debye): 2.99
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 972.1422
Zero-point vibrational energy (Hartree): 0.16182
Internal energy at 0 K (Hartree): -385.899486
Internal energy at 298.15 K (Hartree): -385.892614
Enthalpy at 298.15 K (Hartree): -385.89167
Free energy at 298.15 K (Hartree): -385.93092
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1918.9231495091
Atomization energy at 298.15 K (kcal/mol): -1931.498429869
Atomization enthalpy at 298.15 K (kcal/mol): -1942.167337887
Atomization free energy at 298.15 K (kcal/mol): -1789.3933692381