Molecule SMILES: OC1=CC(=CN1)C1CN1
Rotational constants A, B, C (GHz): 4.31412, 0.98747, 0.85313
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1322.5766
Zero-point vibrational energy (Hartree): 0.13753
Internal energy at 0 K (Hartree): -418.008903
Internal energy at 298.15 K (Hartree): -418.000622
Enthalpy at 298.15 K (Hartree): -417.999678
Free energy at 298.15 K (Hartree): -418.042006
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1690.374959074
Atomization energy at 298.15 K (kcal/mol): -1700.287718747
Atomization enthalpy at 298.15 K (kcal/mol): -1709.770634755
Atomization free energy at 298.15 K (kcal/mol): -1574.6472392581