Molecule SMILES: CN=CN(C)C(=O)C#C
Rotational constants A, B, C (GHz): 4.20595, 0.88132, 0.73528
Dipole moment mu (Debye): 2.2659
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1506.1907
Zero-point vibrational energy (Hartree): 0.13321
Internal energy at 0 K (Hartree): -417.998904
Internal energy at 298.15 K (Hartree): -417.98886
Enthalpy at 298.15 K (Hartree): -417.987916
Free energy at 298.15 K (Hartree): -418.034211
Heat capacity at 298.15 K (cal/mol K): 34.906
Atomization energy at 0 K (kcal/mol): -1684.100496583
Atomization energy at 298.15 K (kcal/mol): -1692.906957889
Atomization enthalpy at 298.15 K (kcal/mol): -1702.389873897
Atomization free energy at 298.15 K (kcal/mol): -1569.755806603