Molecule SMILES: Cc1c(nn[nH]1)N(C)C
Rotational constants A, B, C (GHz): 2.54241, 1.4825, 1.02087
Dipole moment mu (Debye): 4.0968
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1198.8378
Zero-point vibrational energy (Hartree): 0.159522
Internal energy at 0 K (Hartree): -415.381303
Internal energy at 298.15 K (Hartree): -415.371927
Enthalpy at 298.15 K (Hartree): -415.370982
Free energy at 298.15 K (Hartree): -415.415824
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1762.841580921
Atomization energy at 298.15 K (kcal/mol): -1773.8436962181
Atomization enthalpy at 298.15 K (kcal/mol): -1784.511976727
Atomization free energy at 298.15 K (kcal/mol): -1634.272516929