Molecule SMILES: Cc1c(nc[nH]1)NC
Rotational constants A, B, C (GHz): 3.33201, 1.8526, 1.21113
Dipole moment mu (Debye): 3.0144
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 994.5385
Zero-point vibrational energy (Hartree): 0.143466
Internal energy at 0 K (Hartree): -360.07981
Internal energy at 298.15 K (Hartree): -360.071391
Enthalpy at 298.15 K (Hartree): -360.070446
Free energy at 298.15 K (Hartree): -360.11304
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1626.44685219
Atomization energy at 298.15 K (kcal/mol): -1636.272388112
Atomization enthalpy at 298.15 K (kcal/mol): -1645.75530412
Atomization free energy at 298.15 K (kcal/mol): -1513.188380289