Molecule SMILES: O=C1OC2OC1C1NC21
Rotational constants A, B, C (GHz): 3.6307, 1.69773, 1.55116
Dipole moment mu (Debye): 3.545
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 848.3092
Zero-point vibrational energy (Hartree): 0.103827
Internal energy at 0 K (Hartree): -473.817258
Internal energy at 298.15 K (Hartree): -473.811411
Enthalpy at 298.15 K (Hartree): -473.810467
Free energy at 298.15 K (Hartree): -473.84745
Heat capacity at 298.15 K (cal/mol K): 23.905
Atomization energy at 0 K (kcal/mol): -1446.0537024151
Atomization energy at 298.15 K (kcal/mol): -1454.827533253
Atomization enthalpy at 298.15 K (kcal/mol): -1462.531461246
Atomization free energy at 298.15 K (kcal/mol): -1348.351806133