Molecule SMILES: OC1C2C3NC2C13C#N
Rotational constants A, B, C (GHz): 2.27857, 1.93403, 1.2373
Dipole moment mu (Debye): 6.3385
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 983.8742
Zero-point vibrational energy (Hartree): 0.113359
Internal energy at 0 K (Hartree): -416.714544
Internal energy at 298.15 K (Hartree): -416.70722
Enthalpy at 298.15 K (Hartree): -416.706275
Free energy at 298.15 K (Hartree): -416.74633
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1506.004657257
Atomization energy at 298.15 K (kcal/mol): -1514.740837555
Atomization enthalpy at 298.15 K (kcal/mol): -1523.037134044
Atomization free energy at 298.15 K (kcal/mol): -1402.82146986