Molecule SMILES: OC(C1CN1)C1COC1
Rotational constants A, B, C (GHz): 3.79818, 1.05132, 1.01467
Dipole moment mu (Debye): 2.4061
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1250.8229
Zero-point vibrational energy (Hartree): 0.172078
Internal energy at 0 K (Hartree): -440.223055
Internal energy at 298.15 K (Hartree): -440.214453
Enthalpy at 298.15 K (Hartree): -440.213509
Free energy at 298.15 K (Hartree): -440.256801
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1836.342965109
Atomization energy at 298.15 K (kcal/mol): -1848.7199526251
Atomization enthalpy at 298.15 K (kcal/mol): -1859.981856648
Atomization free energy at 298.15 K (kcal/mol): -1701.014374169