Molecule SMILES: c1c(cnoc1=O)C#N
Rotational constants A, B, C (GHz): 3.7681, 1.21801, 0.92048
Dipole moment mu (Debye): 1.4531
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): -0.1306
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1121.6685
Zero-point vibrational energy (Hartree): 0.06602
Internal energy at 0 K (Hartree): -451.553937
Internal energy at 298.15 K (Hartree): -451.546945
Enthalpy at 298.15 K (Hartree): -451.546001
Free energy at 298.15 K (Hartree): -451.585844
Heat capacity at 298.15 K (cal/mol K): 25.154
Atomization energy at 0 K (kcal/mol): -1269.2317063591
Atomization energy at 298.15 K (kcal/mol): -1274.6213811601
Atomization enthalpy at 298.15 K (kcal/mol): -1280.546321138
Atomization free energy at 298.15 K (kcal/mol): -1192.610347423