Molecule SMILES: O=C1C=CC2(CN12)C#N
Rotational constants A, B, C (GHz): 4.01257, 1.27887, 1.13598
Dipole moment mu (Debye): 4.0917
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1027.6892
Zero-point vibrational energy (Hartree): 0.090051
Internal energy at 0 K (Hartree): -415.620379
Internal energy at 298.15 K (Hartree): -415.613388
Enthalpy at 298.15 K (Hartree): -415.612444
Free energy at 298.15 K (Hartree): -415.651937
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1447.2578921861
Atomization energy at 298.15 K (kcal/mol): -1454.425927493
Atomization enthalpy at 298.15 K (kcal/mol): -1461.536859481
Atomization free energy at 298.15 K (kcal/mol): -1357.3025945091