Molecule SMILES: CC#CCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.91436, 0.69648, 0.61499
Dipole moment mu (Debye): 1.8558
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1780.5313
Zero-point vibrational energy (Hartree): 0.133145
Internal energy at 0 K (Hartree): -418.011122
Internal energy at 298.15 K (Hartree): -418.000569
Enthalpy at 298.15 K (Hartree): -417.999625
Free energy at 298.15 K (Hartree): -418.049172
Heat capacity at 298.15 K (cal/mol K): 35.982
Atomization energy at 0 K (kcal/mol): -1691.7674015451
Atomization energy at 298.15 K (kcal/mol): -1700.25446077
Atomization enthalpy at 298.15 K (kcal/mol): -1709.737376778
Atomization free energy at 298.15 K (kcal/mol): -1579.1439687521