Molecule SMILES: NC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 3.97842, 2.31601, 1.53133
Dipole moment mu (Debye): 3.4126
Isotropic polarizability alpha (Bohr^3): 55.87
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 758.8159
Zero-point vibrational energy (Hartree): 0.100878
Internal energy at 0 K (Hartree): -340.624424
Internal energy at 298.15 K (Hartree): -340.616608
Enthalpy at 298.15 K (Hartree): -340.615664
Free energy at 298.15 K (Hartree): -340.656319
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1257.149648073
Atomization energy at 298.15 K (kcal/mol): -1263.798733437
Atomization enthalpy at 298.15 K (kcal/mol): -1270.910920443
Atomization free energy at 298.15 K (kcal/mol): -1172.289095967