Molecule SMILES: Cc1c(nnn1C)N
Rotational constants A, B, C (GHz): 3.39562, 2.05227, 1.30393
Dipole moment mu (Debye): 4.1459
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 920.4623
Zero-point vibrational energy (Hartree): 0.131342
Internal energy at 0 K (Hartree): -376.109312
Internal energy at 298.15 K (Hartree): -376.100991
Enthalpy at 298.15 K (Hartree): -376.100047
Free energy at 298.15 K (Hartree): -376.141937
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1496.355451364
Atomization energy at 298.15 K (kcal/mol): -1505.353302915
Atomization enthalpy at 298.15 K (kcal/mol): -1514.243850427
Atomization free energy at 298.15 K (kcal/mol): -1389.094710485