Molecule SMILES: CC12CC(C1)C21COC1
Rotational constants A, B, C (GHz): 2.71192, 1.45268, 1.33591
Dipole moment mu (Debye): 1.9542
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1087.0728
Zero-point vibrational energy (Hartree): 0.18271
Internal energy at 0 K (Hartree): -387.022663
Internal energy at 298.15 K (Hartree): -387.014432
Enthalpy at 298.15 K (Hartree): -387.013488
Free energy at 298.15 K (Hartree): -387.05537
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1995.8752056881
Atomization energy at 298.15 K (kcal/mol): -2009.3748068051
Atomization enthalpy at 298.15 K (kcal/mol): -2021.229706833
Atomization free energy at 298.15 K (kcal/mol): -1853.7732826021