Molecule SMILES: O=CC12CC1CC21CC1
Rotational constants A, B, C (GHz): 2.71383, 1.44466, 1.14604
Dipole moment mu (Debye): 2.9897
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1121.2722
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -385.859146
Internal energy at 298.15 K (Hartree): -385.850952
Enthalpy at 298.15 K (Hartree): -385.850008
Free energy at 298.15 K (Hartree): -385.891821
Heat capacity at 298.15 K (cal/mol K): 31.743
Atomization energy at 0 K (kcal/mol): -1893.6094364491
Atomization energy at 298.15 K (kcal/mol): -1905.355149911
Atomization enthalpy at 298.15 K (kcal/mol): -1916.024057929
Atomization free energy at 298.15 K (kcal/mol): -1764.858394847