Molecule SMILES: CN=C(N)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.53917, 1.2481, 0.91088
Dipole moment mu (Debye): 2.8748
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1282.1398
Zero-point vibrational energy (Hartree): 0.146964
Internal energy at 0 K (Hartree): -472.451249
Internal energy at 298.15 K (Hartree): -472.44143
Enthalpy at 298.15 K (Hartree): -472.440486
Free energy at 298.15 K (Hartree): -472.48602
Heat capacity at 298.15 K (cal/mol K): 36.089
Atomization energy at 0 K (kcal/mol): -1682.3284111671
Atomization energy at 298.15 K (kcal/mol): -1692.163359724
Atomization enthalpy at 298.15 K (kcal/mol): -1702.239271737
Atomization free energy at 298.15 K (kcal/mol): -1560.397764886