Molecule SMILES: CC(=O)N1C=CNC1=N
Rotational constants A, B, C (GHz): 2.82711, 1.5875, 1.02314
Dipole moment mu (Debye): 5.9265
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1109.8932
Zero-point vibrational energy (Hartree): 0.124087
Internal energy at 0 K (Hartree): -434.113287
Internal energy at 298.15 K (Hartree): -434.104614
Enthalpy at 298.15 K (Hartree): -434.103669
Free energy at 298.15 K (Hartree): -434.147185
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1607.2726871861
Atomization energy at 298.15 K (kcal/mol): -1616.0502830781
Atomization enthalpy at 298.15 K (kcal/mol): -1624.9395755721
Atomization free energy at 298.15 K (kcal/mol): -1498.421210992