Molecule SMILES: C1C2CC3(CCOC3)C12
Rotational constants A, B, C (GHz): 3.76179, 1.25331, 1.16399
Dipole moment mu (Debye): 1.8697
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1139.7304
Zero-point vibrational energy (Hartree): 0.184566
Internal energy at 0 K (Hartree): -387.062752
Internal energy at 298.15 K (Hartree): -387.054897
Enthalpy at 298.15 K (Hartree): -387.053953
Free energy at 298.15 K (Hartree): -387.095491
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -2021.0314139891
Atomization energy at 298.15 K (kcal/mol): -2034.7669584901
Atomization enthalpy at 298.15 K (kcal/mol): -2046.621858518
Atomization free energy at 298.15 K (kcal/mol): -1878.9495711911