Molecule SMILES: c1c(c(no1)C=O)C#N
Rotational constants A, B, C (GHz): 2.24848, 1.6158, 0.94017
Dipole moment mu (Debye): 2.8978
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1103.0423
Zero-point vibrational energy (Hartree): 0.065759
Internal energy at 0 K (Hartree): -451.54853
Internal energy at 298.15 K (Hartree): -451.541254
Enthalpy at 298.15 K (Hartree): -451.54031
Free energy at 298.15 K (Hartree): -451.58105
Heat capacity at 298.15 K (cal/mol K): 25.183
Atomization energy at 0 K (kcal/mol): -1265.8387651961
Atomization energy at 298.15 K (kcal/mol): -1271.050227441
Atomization enthalpy at 298.15 K (kcal/mol): -1276.975167419
Atomization free energy at 298.15 K (kcal/mol): -1189.6020692771