Molecule SMILES: CC1NC1C1=CON=N1
Rotational constants A, B, C (GHz): 3.77396, 1.06586, 1.05478
Dipole moment mu (Debye): 3.8379
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1186.974
Zero-point vibrational energy (Hartree): 0.124533
Internal energy at 0 K (Hartree): -434.019976
Internal energy at 298.15 K (Hartree): -434.012112
Enthalpy at 298.15 K (Hartree): -434.011168
Free energy at 298.15 K (Hartree): -434.05314
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1548.719194887
Atomization energy at 298.15 K (kcal/mol): -1558.0044455601
Atomization enthalpy at 298.15 K (kcal/mol): -1566.894365563
Atomization free energy at 298.15 K (kcal/mol): -1439.407127087