Molecule SMILES: CN1C=C(OC1=N)C#N
Rotational constants A, B, C (GHz): 4.11624, 1.12821, 0.89043
Dipole moment mu (Debye): 4.5822
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1219.3313
Zero-point vibrational energy (Hartree): 0.10148
Internal energy at 0 K (Hartree): -432.902492
Internal energy at 298.15 K (Hartree): -432.894178
Enthalpy at 298.15 K (Hartree): -432.893234
Free energy at 298.15 K (Hartree): -432.936999
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1475.339547445
Atomization energy at 298.15 K (kcal/mol): -1482.56531358
Atomization enthalpy at 298.15 K (kcal/mol): -1490.269241573
Atomization free energy at 298.15 K (kcal/mol): -1380.241186004