Molecule SMILES: CC1(O)C2CC3OC1C23
Rotational constants A, B, C (GHz): 2.86106, 1.6323, 1.6167
Dipole moment mu (Debye): 0.3845
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 949.6703
Zero-point vibrational energy (Hartree): 0.159203
Internal energy at 0 K (Hartree): -422.976519
Internal energy at 298.15 K (Hartree): -422.968923
Enthalpy at 298.15 K (Hartree): -422.967979
Free energy at 298.15 K (Hartree): -423.007941
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1830.5861975431
Atomization energy at 298.15 K (kcal/mol): -1842.7065338781
Atomization enthalpy at 298.15 K (kcal/mol): -1853.375441896
Atomization free energy at 298.15 K (kcal/mol): -1700.792863492