Molecule SMILES: CCC1=CON=NC1=N
Rotational constants A, B, C (GHz): 2.8533, 1.41561, 1.01664
Dipole moment mu (Debye): 2.0568
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1148.5333
Zero-point vibrational energy (Hartree): 0.123142
Internal energy at 0 K (Hartree): -434.02695
Internal energy at 298.15 K (Hartree): -434.018549
Enthalpy at 298.15 K (Hartree): -434.017605
Free energy at 298.15 K (Hartree): -434.060364
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1553.095442653
Atomization energy at 298.15 K (kcal/mol): -1562.043720993
Atomization enthalpy at 298.15 K (kcal/mol): -1570.9336409961
Atomization free energy at 298.15 K (kcal/mol): -1443.940252103