Molecule SMILES: Cc1conc1C#N
Rotational constants A, B, C (GHz): 3.45716, 1.99067, 1.27323
Dipole moment mu (Debye): 4.9915
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 872.4969
Zero-point vibrational energy (Hartree): 0.084294
Internal energy at 0 K (Hartree): -377.530793
Internal energy at 298.15 K (Hartree): -377.523853
Enthalpy at 298.15 K (Hartree): -377.522909
Free energy at 298.15 K (Hartree): -377.562395
Heat capacity at 298.15 K (cal/mol K): 24.291
Atomization energy at 0 K (kcal/mol): -1294.88992186
Atomization energy at 298.15 K (kcal/mol): -1301.200779873
Atomization enthalpy at 298.15 K (kcal/mol): -1307.7193433651
Atomization free energy at 298.15 K (kcal/mol): -1214.089352984