Molecule SMILES: CC1COC2C3OC1C23
Rotational constants A, B, C (GHz): 2.85343, 1.78811, 1.37453
Dipole moment mu (Debye): 1.537
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 984.6319
Zero-point vibrational energy (Hartree): 0.160888
Internal energy at 0 K (Hartree): -422.981263
Internal energy at 298.15 K (Hartree): -422.973964
Enthalpy at 298.15 K (Hartree): -422.97302
Free energy at 298.15 K (Hartree): -423.012704
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1833.5631002391
Atomization energy at 298.15 K (kcal/mol): -1845.8698067471
Atomization enthalpy at 298.15 K (kcal/mol): -1856.538714765
Atomization free energy at 298.15 K (kcal/mol): -1703.781688859