Molecule SMILES: CC#CC(=N)N(C)C=O
Rotational constants A, B, C (GHz): 3.40288, 0.85364, 0.71639
Dipole moment mu (Debye): 3.5459
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1564.6946
Zero-point vibrational energy (Hartree): 0.13372
Internal energy at 0 K (Hartree): -418.007966
Internal energy at 298.15 K (Hartree): -417.997629
Enthalpy at 298.15 K (Hartree): -417.996685
Free energy at 298.15 K (Hartree): -418.045364
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1689.786983141
Atomization energy at 298.15 K (kcal/mol): -1698.4095843101
Atomization enthalpy at 298.15 K (kcal/mol): -1707.8925003181
Atomization free energy at 298.15 K (kcal/mol): -1576.7544144801