Molecule SMILES: CN=C(C(=O)N)NC=O
Rotational constants A, B, C (GHz): 2.5959, 1.28283, 0.91331
Dipole moment mu (Debye): 2.1029
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1243.8146
Zero-point vibrational energy (Hartree): 0.123753
Internal energy at 0 K (Hartree): -471.25701
Internal energy at 298.15 K (Hartree): -471.247696
Enthalpy at 298.15 K (Hartree): -471.246752
Free energy at 298.15 K (Hartree): -471.292173
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1560.78431043
Atomization energy at 298.15 K (kcal/mol): -1569.159045544
Atomization enthalpy at 298.15 K (kcal/mol): -1578.048965547
Atomization free energy at 298.15 K (kcal/mol): -1452.470609449