Molecule SMILES: OC1CC1C1C2COC12
Rotational constants A, B, C (GHz): 3.62249, 1.0616, 0.98354
Dipole moment mu (Debye): 1.663
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1254.779
Zero-point vibrational energy (Hartree): 0.1591
Internal energy at 0 K (Hartree): -422.950543
Internal energy at 298.15 K (Hartree): -422.942326
Enthalpy at 298.15 K (Hartree): -422.941382
Free energy at 298.15 K (Hartree): -422.984098
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1814.2860237591
Atomization energy at 298.15 K (kcal/mol): -1826.016677005
Atomization enthalpy at 298.15 K (kcal/mol): -1836.685585023
Atomization free energy at 298.15 K (kcal/mol): -1685.8311664051