Molecule SMILES: OC(C#N)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.89795, 1.10082, 0.8301
Dipole moment mu (Debye): 4.117
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1297.7546
Zero-point vibrational energy (Hartree): 0.099959
Internal energy at 0 K (Hartree): -470.030065
Internal energy at 298.15 K (Hartree): -470.021024
Enthalpy at 298.15 K (Hartree): -470.02008
Free energy at 298.15 K (Hartree): -470.064929
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1418.716900339
Atomization energy at 298.15 K (kcal/mol): -1425.485839922
Atomization enthalpy at 298.15 K (kcal/mol): -1433.189767915
Atomization free energy at 298.15 K (kcal/mol): -1323.586535939