Molecule SMILES: OCC12OC1C1NC21
Rotational constants A, B, C (GHz): 4.2039, 1.74035, 1.5065
Dipole moment mu (Debye): 2.7553
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 850.9864
Zero-point vibrational energy (Hartree): 0.11765
Internal energy at 0 K (Hartree): -399.680111
Internal energy at 298.15 K (Hartree): -399.672992
Enthalpy at 298.15 K (Hartree): -399.672048
Free energy at 298.15 K (Hartree): -399.711553
Heat capacity at 298.15 K (cal/mol K): 27
Atomization energy at 0 K (kcal/mol): -1400.1740093891
Atomization energy at 298.15 K (kcal/mol): -1409.038201523
Atomization enthalpy at 298.15 K (kcal/mol): -1417.33575303
Atomization free energy at 298.15 K (kcal/mol): -1299.268679662