Molecule SMILES: CN(C)c1nc(on1)N
Rotational constants A, B, C (GHz): 4.08736, 1.11826, 0.89163
Dipole moment mu (Debye): 2.3063
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1281.145
Zero-point vibrational energy (Hartree): 0.136491
Internal energy at 0 K (Hartree): -451.332562
Internal energy at 298.15 K (Hartree): -451.323506
Enthalpy at 298.15 K (Hartree): -451.322562
Free energy at 298.15 K (Hartree): -451.366342
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1595.922931903
Atomization energy at 298.15 K (kcal/mol): -1605.348117083
Atomization enthalpy at 298.15 K (kcal/mol): -1614.831033091
Atomization free energy at 298.15 K (kcal/mol): -1480.003821842