Molecule SMILES: CN=C(N)NC=O
Rotational constants A, B, C (GHz): 7.79216, 1.57252, 1.32188
Dipole moment mu (Debye): 0.6445
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 871.8481
Zero-point vibrational energy (Hartree): 0.113649
Internal energy at 0 K (Hartree): -357.934562
Internal energy at 298.15 K (Hartree): -357.926897
Enthalpy at 298.15 K (Hartree): -357.925953
Free energy at 298.15 K (Hartree): -357.966316
Heat capacity at 298.15 K (cal/mol K): 26.863
Atomization energy at 0 K (kcal/mol): -1302.817243057
Atomization energy at 298.15 K (kcal/mol): -1310.449007515
Atomization enthalpy at 298.15 K (kcal/mol): -1318.154190526
Atomization free energy at 298.15 K (kcal/mol): -1210.874624377