Molecule SMILES: CC1=CC2(CN2)C2NC12
Rotational constants A, B, C (GHz): 3.06139, 1.41527, 1.10773
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1143.9095
Zero-point vibrational energy (Hartree): 0.160675
Internal energy at 0 K (Hartree): -382.026294
Internal energy at 298.15 K (Hartree): -382.018384
Enthalpy at 298.15 K (Hartree): -382.01744
Free energy at 298.15 K (Hartree): -382.058433
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1837.621200942
Atomization energy at 298.15 K (kcal/mol): -1849.5444994511
Atomization enthalpy at 298.15 K (kcal/mol): -1860.213407469
Atomization free energy at 298.15 K (kcal/mol): -1708.17362435