Molecule SMILES: CC1=C(OC(=N)N1)C#N
Rotational constants A, B, C (GHz): 2.87584, 1.3608, 0.92907
Dipole moment mu (Debye): 4.5458
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1174.927
Zero-point vibrational energy (Hartree): 0.101422
Internal energy at 0 K (Hartree): -432.914585
Internal energy at 298.15 K (Hartree): -432.906395
Enthalpy at 298.15 K (Hartree): -432.90545
Free energy at 298.15 K (Hartree): -432.947458
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1482.928013782
Atomization energy at 298.15 K (kcal/mol): -1490.231591033
Atomization enthalpy at 298.15 K (kcal/mol): -1497.934891517
Atomization free energy at 298.15 K (kcal/mol): -1386.804302635