Molecule SMILES: NCC(N)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.1176, 1.34883, 1.19363
Dipole moment mu (Debye): 3.9923
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1142.2343
Zero-point vibrational energy (Hartree): 0.13618
Internal energy at 0 K (Hartree): -451.354459
Internal energy at 298.15 K (Hartree): -451.344441
Enthalpy at 298.15 K (Hartree): -451.343497
Free energy at 298.15 K (Hartree): -451.38934
Heat capacity at 298.15 K (cal/mol K): 36.224
Atomization energy at 0 K (kcal/mol): -1609.663496476
Atomization energy at 298.15 K (kcal/mol): -1618.485017998
Atomization enthalpy at 298.15 K (kcal/mol): -1627.967934006
Atomization free energy at 298.15 K (kcal/mol): -1494.435273824