Molecule SMILES: CN1C=C(C=N1)C1CN1
Rotational constants A, B, C (GHz): 4.46739, 0.99218, 0.86383
Dipole moment mu (Debye): 3.3267
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1349.8235
Zero-point vibrational energy (Hartree): 0.149838
Internal energy at 0 K (Hartree): -398.119316
Internal energy at 298.15 K (Hartree): -398.110805
Enthalpy at 298.15 K (Hartree): -398.109861
Free energy at 298.15 K (Hartree): -398.155092
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1747.389171796
Atomization energy at 298.15 K (kcal/mol): -1758.0461571431
Atomization enthalpy at 298.15 K (kcal/mol): -1768.122069156
Atomization free energy at 298.15 K (kcal/mol): -1626.6012194041