Molecule SMILES: N=C1OC2OC1C1NC21
Rotational constants A, B, C (GHz): 3.61314, 1.69514, 1.54525
Dipole moment mu (Debye): 3.0058
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 868.0551
Zero-point vibrational energy (Hartree): 0.116033
Internal energy at 0 K (Hartree): -453.917549
Internal energy at 298.15 K (Hartree): -453.911561
Enthalpy at 298.15 K (Hartree): -453.910617
Free energy at 298.15 K (Hartree): -453.947805
Heat capacity at 298.15 K (cal/mol K): 24.844
Atomization energy at 0 K (kcal/mol): -1496.7162690391
Atomization energy at 298.15 K (kcal/mol): -1506.290173852
Atomization enthalpy at 298.15 K (kcal/mol): -1514.58709785
Atomization free energy at 298.15 K (kcal/mol): -1392.3169692