Molecule SMILES: Cc1c(c[nH]n1)NC=N
Rotational constants A, B, C (GHz): 3.08501, 1.26635, 0.90287
Dipole moment mu (Debye): 1.967
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1247.6766
Zero-point vibrational energy (Hartree): 0.138058
Internal energy at 0 K (Hartree): -414.21702
Internal energy at 298.15 K (Hartree): -414.208353
Enthalpy at 298.15 K (Hartree): -414.207409
Free energy at 298.15 K (Hartree): -414.250617
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1660.095139788
Atomization energy at 298.15 K (kcal/mol): -1669.765053478
Atomization enthalpy at 298.15 K (kcal/mol): -1679.247969486
Atomization free energy at 298.15 K (kcal/mol): -1544.317219252