Molecule SMILES: NC(C#C)C(N)C(N)=O
Rotational constants A, B, C (GHz): 2.8448, 1.0403, 0.94783
Dipole moment mu (Debye): 3.3243
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1296.3638
Zero-point vibrational energy (Hartree): 0.147557
Internal energy at 0 K (Hartree): -435.248239
Internal energy at 298.15 K (Hartree): -435.238065
Enthalpy at 298.15 K (Hartree): -435.237121
Free energy at 298.15 K (Hartree): -435.283469
Heat capacity at 298.15 K (cal/mol K): 37.227
Atomization energy at 0 K (kcal/mol): -1691.61366184
Atomization energy at 298.15 K (kcal/mol): -1701.226472211
Atomization enthalpy at 298.15 K (kcal/mol): -1711.302384224
Atomization free energy at 298.15 K (kcal/mol): -1570.227065862