Molecule SMILES: Cn1ccnc1N(C)C
Rotational constants A, B, C (GHz): 2.60214, 1.5029, 1.08308
Dipole moment mu (Debye): 3.1005
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1178.1191
Zero-point vibrational energy (Hartree): 0.171777
Internal energy at 0 K (Hartree): -399.355636
Internal energy at 298.15 K (Hartree): -399.34627
Enthalpy at 298.15 K (Hartree): -399.345325
Free energy at 298.15 K (Hartree): -399.389769
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1895.339478762
Atomization energy at 298.15 K (kcal/mol): -1907.237049402
Atomization enthalpy at 298.15 K (kcal/mol): -1918.498325916
Atomization free energy at 298.15 K (kcal/mol): -1760.149567311