Molecule SMILES: CN(C)c1cccnc1
Rotational constants A, B, C (GHz): 3.55625, 1.24346, 0.93328
Dipole moment mu (Debye): 3.5315
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1254.3969
Zero-point vibrational energy (Hartree): 0.161382
Internal energy at 0 K (Hartree): -382.117255
Internal energy at 298.15 K (Hartree): -382.108674
Enthalpy at 298.15 K (Hartree): -382.10773
Free energy at 298.15 K (Hartree): -382.15085
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1894.700047091
Atomization energy at 298.15 K (kcal/mol): -1906.202287061
Atomization enthalpy at 298.15 K (kcal/mol): -1916.871195079
Atomization free energy at 298.15 K (kcal/mol): -1766.166123603