Molecule SMILES: CCN=CNC(=O)C#C
Rotational constants A, B, C (GHz): 5.21168, 0.6648, 0.59391
Dipole moment mu (Debye): 1.978
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1823.0021
Zero-point vibrational energy (Hartree): 0.13382
Internal energy at 0 K (Hartree): -418.004766
Internal energy at 298.15 K (Hartree): -417.994981
Enthalpy at 298.15 K (Hartree): -417.994037
Free energy at 298.15 K (Hartree): -418.040205
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1687.778954341
Atomization energy at 298.15 K (kcal/mol): -1696.747940478
Atomization enthalpy at 298.15 K (kcal/mol): -1706.230856486
Atomization free energy at 298.15 K (kcal/mol): -1573.517095549