Molecule SMILES: CCC1CC2=NC=CN12
Rotational constants A, B, C (GHz): 3.46976, 1.28186, 0.99066
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1214.0035
Zero-point vibrational energy (Hartree): 0.161252
Internal energy at 0 K (Hartree): -382.083011
Internal energy at 298.15 K (Hartree): -382.074881
Enthalpy at 298.15 K (Hartree): -382.073936
Free energy at 298.15 K (Hartree): -382.116336
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1873.211628895
Atomization energy at 298.15 K (kcal/mol): -1884.9968754241
Atomization enthalpy at 298.15 K (kcal/mol): -1895.665155933
Atomization free energy at 298.15 K (kcal/mol): -1744.5082779771