Molecule SMILES: O=C1CC2C3CC2(C3)C1
Rotational constants A, B, C (GHz): 3.89653, 1.3514, 1.22187
Dipole moment mu (Debye): 2.5489
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1056.911
Zero-point vibrational energy (Hartree): 0.161235
Internal energy at 0 K (Hartree): -385.855544
Internal energy at 298.15 K (Hartree): -385.848669
Enthalpy at 298.15 K (Hartree): -385.847724
Free energy at 298.15 K (Hartree): -385.886788
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1891.3491490311
Atomization energy at 298.15 K (kcal/mol): -1903.922546864
Atomization enthalpy at 298.15 K (kcal/mol): -1914.590827373
Atomization free energy at 298.15 K (kcal/mol): -1761.7001420501