Molecule SMILES: CCC1N=CNC1=N
Rotational constants A, B, C (GHz): 3.36894, 1.78015, 1.23703
Dipole moment mu (Debye): 3.3039
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 983.1348
Zero-point vibrational energy (Hartree): 0.143616
Internal energy at 0 K (Hartree): -360.073914
Internal energy at 298.15 K (Hartree): -360.066049
Enthalpy at 298.15 K (Hartree): -360.065104
Free energy at 298.15 K (Hartree): -360.106321
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1622.747059126
Atomization energy at 298.15 K (kcal/mol): -1632.9202350341
Atomization enthalpy at 298.15 K (kcal/mol): -1642.403151042
Atomization free energy at 298.15 K (kcal/mol): -1508.972147318