Molecule SMILES: CN(C)c1cc(on1)N
Rotational constants A, B, C (GHz): 4.16937, 1.05364, 0.85504
Dipole moment mu (Debye): 3.5351
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1340.7869
Zero-point vibrational energy (Hartree): 0.147558
Internal energy at 0 K (Hartree): -435.255632
Internal energy at 298.15 K (Hartree): -435.246348
Enthalpy at 298.15 K (Hartree): -435.245403
Free energy at 298.15 K (Hartree): -435.289666
Heat capacity at 298.15 K (cal/mol K): 33.894
Atomization energy at 0 K (kcal/mol): -1696.252835877
Atomization energy at 298.15 K (kcal/mol): -1706.424129258
Atomization enthalpy at 298.15 K (kcal/mol): -1716.499413762
Atomization free energy at 298.15 K (kcal/mol): -1574.115739135