Molecule SMILES: OC1C2CN3C2C13C#N
Rotational constants A, B, C (GHz): 2.88603, 1.62684, 1.25822
Dipole moment mu (Debye): 4.3959
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 979.9009
Zero-point vibrational energy (Hartree): 0.113505
Internal energy at 0 K (Hartree): -416.746299
Internal energy at 298.15 K (Hartree): -416.739048
Enthalpy at 298.15 K (Hartree): -416.738104
Free energy at 298.15 K (Hartree): -416.777932
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1525.9312055521
Atomization energy at 298.15 K (kcal/mol): -1534.713194007
Atomization enthalpy at 298.15 K (kcal/mol): -1543.010118005
Atomization free energy at 298.15 K (kcal/mol): -1422.652009278