Molecule SMILES: Cc1c(ccn1C)NC
Rotational constants A, B, C (GHz): 3.16518, 1.1961, 0.88385
Dipole moment mu (Debye): 1.5545
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.1623
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1359.9527
Zero-point vibrational energy (Hartree): 0.182473
Internal energy at 0 K (Hartree): -383.299051
Internal energy at 298.15 K (Hartree): -383.288921
Enthalpy at 298.15 K (Hartree): -383.287976
Free energy at 298.15 K (Hartree): -383.334333
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -2008.436053341
Atomization energy at 298.15 K (kcal/mol): -2020.7433873581
Atomization enthalpy at 298.15 K (kcal/mol): -2032.597659877
Atomization free energy at 298.15 K (kcal/mol): -1867.589775764