Molecule SMILES: OC1C=C(NC1=N)C#N
Rotational constants A, B, C (GHz): 3.77862, 1.11465, 0.88956
Dipole moment mu (Debye): 2.0959
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1212.5385
Zero-point vibrational energy (Hartree): 0.101649
Internal energy at 0 K (Hartree): -432.887457
Internal energy at 298.15 K (Hartree): -432.879426
Enthalpy at 298.15 K (Hartree): -432.878481
Free energy at 298.15 K (Hartree): -432.920263
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1465.90494963
Atomization energy at 298.15 K (kcal/mol): -1473.3083008121
Atomization enthalpy at 298.15 K (kcal/mol): -1481.0116012961
Atomization free energy at 298.15 K (kcal/mol): -1369.73919538