Molecule SMILES: O=C1C2NC1C1OC21
Rotational constants A, B, C (GHz): 3.50478, 2.58349, 2.11805
Dipole moment mu (Debye): 4.2164
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 667.3117
Zero-point vibrational energy (Hartree): 0.09665
Internal energy at 0 K (Hartree): -398.534067
Internal energy at 298.15 K (Hartree): -398.52849
Enthalpy at 298.15 K (Hartree): -398.527546
Free energy at 298.15 K (Hartree): -398.563553
Heat capacity at 298.15 K (cal/mol K): 22.414
Atomization energy at 0 K (kcal/mol): -1308.872704907
Atomization energy at 298.15 K (kcal/mol): -1316.927410431
Atomization enthalpy at 298.15 K (kcal/mol): -1324.038969928
Atomization free energy at 298.15 K (kcal/mol): -1220.110929348