Molecule SMILES: OC1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.33081, 2.31103, 2.03389
Dipole moment mu (Debye): 1.6485
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 762.2891
Zero-point vibrational energy (Hartree): 0.156056
Internal energy at 0 K (Hartree): -347.761156
Internal energy at 298.15 K (Hartree): -347.754732
Enthalpy at 298.15 K (Hartree): -347.753788
Free energy at 298.15 K (Hartree): -347.7913
Heat capacity at 298.15 K (cal/mol K): 26.488
Atomization energy at 0 K (kcal/mol): -1735.9678804871
Atomization energy at 298.15 K (kcal/mol): -1747.935104626
Atomization enthalpy at 298.15 K (kcal/mol): -1758.011644148
Atomization free energy at 298.15 K (kcal/mol): -1614.755732011