Molecule SMILES: Cc1c(cn[nH]1)NC
Rotational constants A, B, C (GHz): 3.27056, 1.82454, 1.19089
Dipole moment mu (Debye): 2.7555
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1004.3044
Zero-point vibrational energy (Hartree): 0.143767
Internal energy at 0 K (Hartree): -360.057403
Internal energy at 298.15 K (Hartree): -360.0491
Enthalpy at 298.15 K (Hartree): -360.048155
Free energy at 298.15 K (Hartree): -360.09049
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1612.386258027
Atomization energy at 298.15 K (kcal/mol): -1622.284584993
Atomization enthalpy at 298.15 K (kcal/mol): -1631.767501001
Atomization free energy at 298.15 K (kcal/mol): -1499.038052339