Molecule SMILES: C1CC12COCOC2
Rotational constants A, B, C (GHz): 3.86691, 1.83834, 1.49257
Dipole moment mu (Debye): 1.7949
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 885.3751
Zero-point vibrational energy (Hartree): 0.155974
Internal energy at 0 K (Hartree): -384.924997
Internal energy at 298.15 K (Hartree): -384.918127
Enthalpy at 298.15 K (Hartree): -384.917183
Free energy at 298.15 K (Hartree): -384.955839
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1702.1037297931
Atomization energy at 298.15 K (kcal/mol): -1713.7904574091
Atomization enthalpy at 298.15 K (kcal/mol): -1723.8669969311
Atomization free energy at 298.15 K (kcal/mol): -1581.0735589271