Molecule SMILES: C1CN(C(=N1)C#N)C=O
Rotational constants A, B, C (GHz): 2.45299, 1.70177, 1.01747
Dipole moment mu (Debye): 6.9186
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1085.1651
Zero-point vibrational energy (Hartree): 0.102001
Internal energy at 0 K (Hartree): -432.90486
Internal energy at 298.15 K (Hartree): -432.896803
Enthalpy at 298.15 K (Hartree): -432.895859
Free energy at 298.15 K (Hartree): -432.938441
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1476.825488757
Atomization energy at 298.15 K (kcal/mol): -1484.212524705
Atomization enthalpy at 298.15 K (kcal/mol): -1491.916452698
Atomization free energy at 298.15 K (kcal/mol): -1381.1460539821