Molecule SMILES: CC(C#C)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 2.97736, 1.07868, 0.92491
Dipole moment mu (Debye): 2.5612
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1299.2789
Zero-point vibrational energy (Hartree): 0.133377
Internal energy at 0 K (Hartree): -417.999193
Internal energy at 298.15 K (Hartree): -417.989163
Enthalpy at 298.15 K (Hartree): -417.988218
Free energy at 298.15 K (Hartree): -418.034524
Heat capacity at 298.15 K (cal/mol K): 36.279
Atomization energy at 0 K (kcal/mol): -1684.2818466841
Atomization energy at 298.15 K (kcal/mol): -1693.0970931161
Atomization enthalpy at 298.15 K (kcal/mol): -1702.5793816151
Atomization free energy at 298.15 K (kcal/mol): -1569.95221692