Molecule SMILES: CC12CC(C1)C1OC21
Rotational constants A, B, C (GHz): 3.40786, 2.346, 1.89967
Dipole moment mu (Debye): 1.8545
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 782.0011
Zero-point vibrational energy (Hartree): 0.155307
Internal energy at 0 K (Hartree): -347.762659
Internal energy at 298.15 K (Hartree): -347.756259
Enthalpy at 298.15 K (Hartree): -347.755315
Free energy at 298.15 K (Hartree): -347.792653
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1736.911026514
Atomization energy at 298.15 K (kcal/mol): -1748.8933108691
Atomization enthalpy at 298.15 K (kcal/mol): -1758.969850391
Atomization free energy at 298.15 K (kcal/mol): -1615.604751688