Molecule SMILES: CCc1c(nn[nH]1)NC
Rotational constants A, B, C (GHz): 2.29753, 1.35231, 0.91297
Dipole moment mu (Debye): 4.3984
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1317.3161
Zero-point vibrational energy (Hartree): 0.16037
Internal energy at 0 K (Hartree): -415.387745
Internal energy at 298.15 K (Hartree): -415.378313
Enthalpy at 298.15 K (Hartree): -415.377369
Free energy at 298.15 K (Hartree): -415.422966
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -1766.883993899
Atomization energy at 298.15 K (kcal/mol): -1777.850968692
Atomization enthalpy at 298.15 K (kcal/mol): -1788.51987671
Atomization free energy at 298.15 K (kcal/mol): -1638.754186207