Molecule SMILES: CC1NC1C1=CNC=C1
Rotational constants A, B, C (GHz): 3.63514, 1.04474, 1.03768
Dipole moment mu (Debye): 0.8543
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1256.8821
Zero-point vibrational energy (Hartree): 0.161509
Internal energy at 0 K (Hartree): -382.083955
Internal energy at 298.15 K (Hartree): -382.075665
Enthalpy at 298.15 K (Hartree): -382.074721
Free energy at 298.15 K (Hartree): -382.117193
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1873.803997391
Atomization energy at 298.15 K (kcal/mol): -1885.4888424801
Atomization enthalpy at 298.15 K (kcal/mol): -1896.157750498
Atomization free energy at 298.15 K (kcal/mol): -1745.04605319