Molecule SMILES: CN(C=N)C(=O)CC#C
Rotational constants A, B, C (GHz): 4.64633, 0.85716, 0.73022
Dipole moment mu (Debye): 1.9221
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1491.7338
Zero-point vibrational energy (Hartree): 0.133643
Internal energy at 0 K (Hartree): -418.002013
Internal energy at 298.15 K (Hartree): -417.992103
Enthalpy at 298.15 K (Hartree): -417.991159
Free energy at 298.15 K (Hartree): -418.03784
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -1686.051422064
Atomization energy at 298.15 K (kcal/mol): -1694.941969576
Atomization enthalpy at 298.15 K (kcal/mol): -1704.424885584
Atomization free energy at 298.15 K (kcal/mol): -1572.033036764