Molecule SMILES: CCc1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 3.19732, 1.79168, 1.24205
Dipole moment mu (Debye): 2.9623
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 990.4252
Zero-point vibrational energy (Hartree): 0.144067
Internal energy at 0 K (Hartree): -360.087533
Internal energy at 298.15 K (Hartree): -360.079285
Enthalpy at 298.15 K (Hartree): -360.078341
Free energy at 298.15 K (Hartree): -360.120541
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1631.293104197
Atomization energy at 298.15 K (kcal/mol): -1641.2259441581
Atomization enthalpy at 298.15 K (kcal/mol): -1650.709487675
Atomization free energy at 298.15 K (kcal/mol): -1517.8953252981