Molecule SMILES: CC12OC3C1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.36697, 1.48485, 1.20654
Dipole moment mu (Debye): 1.7304
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1071.7271
Zero-point vibrational energy (Hartree): 0.158045
Internal energy at 0 K (Hartree): -385.783204
Internal energy at 298.15 K (Hartree): -385.775523
Enthalpy at 298.15 K (Hartree): -385.774579
Free energy at 298.15 K (Hartree): -385.814967
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1845.9551479711
Atomization energy at 298.15 K (kcal/mol): -1858.02277355
Atomization enthalpy at 298.15 K (kcal/mol): -1868.691681568
Atomization free energy at 298.15 K (kcal/mol): -1716.631818161