Molecule SMILES: CC12CC1C1(CC1)C2O
Rotational constants A, B, C (GHz): 2.65791, 1.40777, 1.20395
Dipole moment mu (Debye): 1.5346
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1152.5746
Zero-point vibrational energy (Hartree): 0.181706
Internal energy at 0 K (Hartree): -387.050769
Internal energy at 298.15 K (Hartree): -387.041832
Enthalpy at 298.15 K (Hartree): -387.040888
Free energy at 298.15 K (Hartree): -387.083786
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -2013.5119736421
Atomization energy at 298.15 K (kcal/mol): -2026.5685534051
Atomization enthalpy at 298.15 K (kcal/mol): -2038.423453433
Atomization free energy at 298.15 K (kcal/mol): -1871.604578346