Molecule SMILES: NC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 3.97309, 2.36945, 1.54966
Dipole moment mu (Debye): 2.2356
Isotropic polarizability alpha (Bohr^3): 51.07
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 733.738
Zero-point vibrational energy (Hartree): 0.090402
Internal energy at 0 K (Hartree): -356.730212
Internal energy at 298.15 K (Hartree): -356.722687
Enthalpy at 298.15 K (Hartree): -356.721743
Free energy at 298.15 K (Hartree): -356.762044
Heat capacity at 298.15 K (cal/mol K): 26.165
Atomization energy at 0 K (kcal/mol): -1174.928398821
Atomization energy at 298.15 K (kcal/mol): -1180.870909051
Atomization enthalpy at 298.15 K (kcal/mol): -1187.390100052
Atomization free energy at 298.15 K (kcal/mol): -1096.405687615