Molecule SMILES: CC1C=CNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.40663, 1.74125, 1.04263
Dipole moment mu (Debye): 5.0199
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1118.1322
Zero-point vibrational energy (Hartree): 0.136489
Internal energy at 0 K (Hartree): -418.040079
Internal energy at 298.15 K (Hartree): -418.031641
Enthalpy at 298.15 K (Hartree): -418.030696
Free energy at 298.15 K (Hartree): -418.073787
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1709.938179658
Atomization energy at 298.15 K (kcal/mol): -1719.752420418
Atomization enthalpy at 298.15 K (kcal/mol): -1729.234708917
Atomization free energy at 298.15 K (kcal/mol): -1594.590102787