Molecule SMILES: OC12C3C4C1C2(C#N)N34
Rotational constants A, B, C (GHz): 2.90044, 1.73317, 1.31613
Dipole moment mu (Debye): 4.3525
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 924.059
Zero-point vibrational energy (Hartree): 0.088739
Internal energy at 0 K (Hartree): -415.484632
Internal energy at 298.15 K (Hartree): -415.47778
Enthalpy at 298.15 K (Hartree): -415.476835
Free energy at 298.15 K (Hartree): -415.5159
Heat capacity at 298.15 K (cal/mol K): 26.561
Atomization energy at 0 K (kcal/mol): -1362.075427963
Atomization energy at 298.15 K (kcal/mol): -1369.3306870211
Atomization enthalpy at 298.15 K (kcal/mol): -1376.4409915
Atomization free energy at 298.15 K (kcal/mol): -1271.9381526761