Molecule SMILES: Cc1c(cnn1C)NC
Rotational constants A, B, C (GHz): 3.19399, 1.21051, 0.89396
Dipole moment mu (Debye): 2.5389
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1332.7705
Zero-point vibrational energy (Hartree): 0.171343
Internal energy at 0 K (Hartree): -399.345439
Internal energy at 298.15 K (Hartree): -399.33556
Enthalpy at 298.15 K (Hartree): -399.334616
Free energy at 298.15 K (Hartree): -399.38051
Heat capacity at 298.15 K (cal/mol K): 35.059
Atomization energy at 0 K (kcal/mol): -1888.940769489
Atomization energy at 298.15 K (kcal/mol): -1900.516428012
Atomization enthalpy at 298.15 K (kcal/mol): -1911.778332035
Atomization free energy at 298.15 K (kcal/mol): -1754.33946148