Molecule SMILES: CN(C=O)C(=N)C#C
Rotational constants A, B, C (GHz): 4.29669, 1.43522, 1.08321
Dipole moment mu (Debye): 4.3991
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1018.001
Zero-point vibrational energy (Hartree): 0.105637
Internal energy at 0 K (Hartree): -378.711633
Internal energy at 298.15 K (Hartree): -378.703139
Enthalpy at 298.15 K (Hartree): -378.702195
Free energy at 298.15 K (Hartree): -378.745478
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1408.026029506
Atomization energy at 298.15 K (kcal/mol): -1415.138844021
Atomization enthalpy at 298.15 K (kcal/mol): -1422.843399523
Atomization free energy at 298.15 K (kcal/mol): -1315.262001545