Molecule SMILES: CN=C(NC=O)NC=O
Rotational constants A, B, C (GHz): 1.98299, 1.3845, 0.81951
Dipole moment mu (Debye): 5.1376
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1329.5032
Zero-point vibrational energy (Hartree): 0.123162
Internal energy at 0 K (Hartree): -471.253114
Internal energy at 298.15 K (Hartree): -471.243595
Enthalpy at 298.15 K (Hartree): -471.242651
Free energy at 298.15 K (Hartree): -471.288582
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1558.339535366
Atomization energy at 298.15 K (kcal/mol): -1566.585631135
Atomization enthalpy at 298.15 K (kcal/mol): -1575.475551138
Atomization free energy at 298.15 K (kcal/mol): -1450.21722463