Molecule SMILES: c1c[nH]c(cc1=O)C#N
Rotational constants A, B, C (GHz): 3.58115, 1.22217, 0.9112
Dipole moment mu (Debye): 5.0582
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1160.711
Zero-point vibrational energy (Hartree): 0.091751
Internal energy at 0 K (Hartree): -415.67495
Internal energy at 298.15 K (Hartree): -415.667762
Enthalpy at 298.15 K (Hartree): -415.666818
Free energy at 298.15 K (Hartree): -415.706801
Heat capacity at 298.15 K (cal/mol K): 26.892
Atomization energy at 0 K (kcal/mol): -1481.5016858251
Atomization energy at 298.15 K (kcal/mol): -1488.5461018591
Atomization enthalpy at 298.15 K (kcal/mol): -1495.657033847
Atomization free energy at 298.15 K (kcal/mol): -1391.730248285