Molecule SMILES: CCc1cccnc1N
Rotational constants A, B, C (GHz): 2.70106, 1.4398, 1.01355
Dipole moment mu (Debye): 2.0708
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1201.4058
Zero-point vibrational energy (Hartree): 0.16195
Internal energy at 0 K (Hartree): -382.146965
Internal energy at 298.15 K (Hartree): -382.138579
Enthalpy at 298.15 K (Hartree): -382.137634
Free energy at 298.15 K (Hartree): -382.179767
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1913.3433394811
Atomization energy at 298.15 K (kcal/mol): -1924.9679437061
Atomization enthalpy at 298.15 K (kcal/mol): -1935.636224215
Atomization free energy at 298.15 K (kcal/mol): -1784.3118013561