Molecule SMILES: CC12NC3(C)C1NC23
Rotational constants A, B, C (GHz): 3.79042, 2.08126, 1.62327
Dipole moment mu (Debye): 1.4829
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 852.3276
Zero-point vibrational energy (Hartree): 0.153913
Internal energy at 0 K (Hartree): -343.882961
Internal energy at 298.15 K (Hartree): -343.875606
Enthalpy at 298.15 K (Hartree): -343.874662
Free energy at 298.15 K (Hartree): -343.913925
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1651.526504393
Atomization energy at 298.15 K (kcal/mol): -1662.9088901441
Atomization enthalpy at 298.15 K (kcal/mol): -1672.985429666
Atomization free energy at 298.15 K (kcal/mol): -1530.468723131