Molecule SMILES: Cc1c(non1)NC=N
Rotational constants A, B, C (GHz): 3.17819, 1.26363, 0.90929
Dipole moment mu (Debye): 6.3985
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1215.7917
Zero-point vibrational energy (Hartree): 0.112469
Internal energy at 0 K (Hartree): -450.088165
Internal energy at 298.15 K (Hartree): -450.079729
Enthalpy at 298.15 K (Hartree): -450.078785
Free energy at 298.15 K (Hartree): -450.121977
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1442.904234744
Atomization energy at 298.15 K (kcal/mol): -1450.941370016
Atomization enthalpy at 298.15 K (kcal/mol): -1459.238294014
Atomization free energy at 298.15 K (kcal/mol): -1340.376166743