Molecule SMILES: CC1=NC=C(N1)C1CN1
Rotational constants A, B, C (GHz): 4.8971, 0.96832, 0.85366
Dipole moment mu (Debye): 3.6652
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1363.4428
Zero-point vibrational energy (Hartree): 0.149764
Internal energy at 0 K (Hartree): -398.146643
Internal energy at 298.15 K (Hartree): -398.138159
Enthalpy at 298.15 K (Hartree): -398.137215
Free energy at 298.15 K (Hartree): -398.180902
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1764.537110239
Atomization energy at 298.15 K (kcal/mol): -1775.211038329
Atomization enthalpy at 298.15 K (kcal/mol): -1785.286950342
Atomization free energy at 298.15 K (kcal/mol): -1642.797226694