Molecule SMILES: C1OC2OC1C1NC21
Rotational constants A, B, C (GHz): 4.20852, 2.39654, 2.21447
Dipole moment mu (Debye): 2.7176
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 672.4316
Zero-point vibrational energy (Hartree): 0.122425
Internal energy at 0 K (Hartree): -399.760543
Internal energy at 298.15 K (Hartree): -399.75522
Enthalpy at 298.15 K (Hartree): -399.754276
Free energy at 298.15 K (Hartree): -399.789698
Heat capacity at 298.15 K (cal/mol K): 22.247
Atomization energy at 0 K (kcal/mol): -1450.645813277
Atomization energy at 298.15 K (kcal/mol): -1460.637011575
Atomization enthalpy at 298.15 K (kcal/mol): -1468.934563082
Atomization free energy at 298.15 K (kcal/mol): -1348.305370467