Molecule SMILES: CC#CCNC(=N)C=O
Rotational constants A, B, C (GHz): 5.63492, 0.55991, 0.51265
Dipole moment mu (Debye): 4.2735
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 2068.9144
Zero-point vibrational energy (Hartree): 0.133038
Internal energy at 0 K (Hartree): -417.991687
Internal energy at 298.15 K (Hartree): -417.980997
Enthalpy at 298.15 K (Hartree): -417.980052
Free energy at 298.15 K (Hartree): -418.030594
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -1679.5717641301
Atomization energy at 298.15 K (kcal/mol): -1687.9728546221
Atomization enthalpy at 298.15 K (kcal/mol): -1697.455143121
Atomization free energy at 298.15 K (kcal/mol): -1567.4861065501