Molecule SMILES: O=C1C2NC2C2OCC12
Rotational constants A, B, C (GHz): 2.69463, 1.8974, 1.3669
Dipole moment mu (Debye): 2.5414
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 929.1341
Zero-point vibrational energy (Hartree): 0.126406
Internal energy at 0 K (Hartree): -437.853776
Internal energy at 298.15 K (Hartree): -437.847026
Enthalpy at 298.15 K (Hartree): -437.846082
Free energy at 298.15 K (Hartree): -437.885029
Heat capacity at 298.15 K (cal/mol K): 26.57
Atomization energy at 0 K (kcal/mol): -1605.302308926
Atomization energy at 298.15 K (kcal/mol): -1615.287232134
Atomization enthalpy at 298.15 K (kcal/mol): -1624.177152137
Atomization free energy at 298.15 K (kcal/mol): -1495.151261593