Molecule SMILES: OCCOCC1CN1
Rotational constants A, B, C (GHz): 3.43424, 1.3148, 1.07581
Dipole moment mu (Debye): 2.6085
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1133.9031
Zero-point vibrational energy (Hartree): 0.165613
Internal energy at 0 K (Hartree): -402.149355
Internal energy at 298.15 K (Hartree): -402.140565
Enthalpy at 298.15 K (Hartree): -402.139621
Free energy at 298.15 K (Hartree): -402.18351
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1693.9436027571
Atomization energy at 298.15 K (kcal/mol): -1705.313438328
Atomization enthalpy at 298.15 K (kcal/mol): -1715.982973855
Atomization free energy at 298.15 K (kcal/mol): -1567.998781403