Molecule SMILES: CC(=O)NC(=N)CC#C
Rotational constants A, B, C (GHz): 4.09396, 0.86789, 0.72239
Dipole moment mu (Debye): 1.3129
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1517.8917
Zero-point vibrational energy (Hartree): 0.133547
Internal energy at 0 K (Hartree): -418.02062
Internal energy at 298.15 K (Hartree): -418.010622
Enthalpy at 298.15 K (Hartree): -418.009678
Free energy at 298.15 K (Hartree): -418.056839
Heat capacity at 298.15 K (cal/mol K): 34.956
Atomization energy at 0 K (kcal/mol): -1697.727482027
Atomization energy at 298.15 K (kcal/mol): -1706.562808747
Atomization enthalpy at 298.15 K (kcal/mol): -1716.045724755
Atomization free energy at 298.15 K (kcal/mol): -1583.955080255