Molecule SMILES: N=C1CN(C=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.75184, 1.2758, 0.9578
Dipole moment mu (Debye): 3.992
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1116.974
Zero-point vibrational energy (Hartree): 0.089502
Internal energy at 0 K (Hartree): -489.955548
Internal energy at 298.15 K (Hartree): -489.947906
Enthalpy at 298.15 K (Hartree): -489.946962
Free energy at 298.15 K (Hartree): -489.988447
Heat capacity at 298.15 K (cal/mol K): 26.825
Atomization energy at 0 K (kcal/mol): -1384.2277506811
Atomization energy at 298.15 K (kcal/mol): -1390.986022611
Atomization enthalpy at 298.15 K (kcal/mol): -1398.096954599
Atomization free energy at 298.15 K (kcal/mol): -1294.601895229