Molecule SMILES: Cc1c(nnn1C)NC
Rotational constants A, B, C (GHz): 3.24123, 1.23621, 0.91147
Dipole moment mu (Debye): 4.3071
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1300.2286
Zero-point vibrational energy (Hartree): 0.159442
Internal energy at 0 K (Hartree): -415.389617
Internal energy at 298.15 K (Hartree): -415.379872
Enthalpy at 298.15 K (Hartree): -415.378927
Free energy at 298.15 K (Hartree): -415.424504
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1768.058690747
Atomization energy at 298.15 K (kcal/mol): -1778.829255223
Atomization enthalpy at 298.15 K (kcal/mol): -1789.497535732
Atomization free energy at 298.15 K (kcal/mol): -1639.719295049