Molecule SMILES: C1CC(C1)C2(CC2)O
Rotational constants A, B, C (GHz): 4.1109, 1.36356, 1.35638
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1035.9025
Zero-point vibrational energy (Hartree): 0.176447
Internal energy at 0 K (Hartree): -348.975966
Internal energy at 298.15 K (Hartree): -348.96747
Enthalpy at 298.15 K (Hartree): -348.966525
Free energy at 298.15 K (Hartree): -349.009282
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1870.4204688631
Atomization energy at 298.15 K (kcal/mol): -1882.8645998421
Atomization enthalpy at 298.15 K (kcal/mol): -1894.126503865
Atomization free energy at 298.15 K (kcal/mol): -1737.827817163