Molecule SMILES: OC12C3C4N3C1C24C#N
Rotational constants A, B, C (GHz): 2.9761, 1.70532, 1.30127
Dipole moment mu (Debye): 4.3807
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 927.4241
Zero-point vibrational energy (Hartree): 0.088663
Internal energy at 0 K (Hartree): -415.484971
Internal energy at 298.15 K (Hartree): -415.478044
Enthalpy at 298.15 K (Hartree): -415.4771
Free energy at 298.15 K (Hartree): -415.516304
Heat capacity at 298.15 K (cal/mol K): 26.653
Atomization energy at 0 K (kcal/mol): -1362.288153514
Atomization energy at 298.15 K (kcal/mol): -1369.4963493971
Atomization enthalpy at 298.15 K (kcal/mol): -1376.607281385
Atomization free energy at 298.15 K (kcal/mol): -1272.191666312