Molecule SMILES: CCC12CC(O1)C2(C)O
Rotational constants A, B, C (GHz): 2.57399, 1.3131, 1.2514
Dipole moment mu (Debye): 1.5294
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1170.2712
Zero-point vibrational energy (Hartree): 0.179889
Internal energy at 0 K (Hartree): -424.170581
Internal energy at 298.15 K (Hartree): -424.161076
Enthalpy at 298.15 K (Hartree): -424.160132
Free energy at 298.15 K (Hartree): -424.204448
Heat capacity at 298.15 K (cal/mol K): 36.521
Atomization energy at 0 K (kcal/mol): -1952.0192291871
Atomization energy at 298.15 K (kcal/mol): -1964.718756329
Atomization enthalpy at 298.15 K (kcal/mol): -1976.573656357
Atomization free energy at 298.15 K (kcal/mol): -1810.3891928691