Molecule SMILES: OC12CC(C1)C21CC1
Rotational constants A, B, C (GHz): 3.10622, 2.12568, 1.80281
Dipole moment mu (Debye): 1.2975
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 830.4905
Zero-point vibrational energy (Hartree): 0.153936
Internal energy at 0 K (Hartree): -347.734923
Internal energy at 298.15 K (Hartree): -347.727783
Enthalpy at 298.15 K (Hartree): -347.726839
Free energy at 298.15 K (Hartree): -347.765717
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1719.50643689
Atomization energy at 298.15 K (kcal/mol): -1731.0243645851
Atomization enthalpy at 298.15 K (kcal/mol): -1741.100904107
Atomization free energy at 298.15 K (kcal/mol): -1598.7021692641