Molecule SMILES: c1c(onn1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.7918, 1.26283, 0.94733
Dipole moment mu (Debye): 2.4584
Isotropic polarizability alpha (Bohr^3): 62.04
HOMO energy (Hartree): -0.3224
LUMO energy (Hartree): -0.1417
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1083.1835
Zero-point vibrational energy (Hartree): 0.053357
Internal energy at 0 K (Hartree): -467.584609
Internal energy at 298.15 K (Hartree): -467.577442
Enthalpy at 298.15 K (Hartree): -467.576497
Free energy at 298.15 K (Hartree): -467.617231
Heat capacity at 298.15 K (cal/mol K): 24.416
Atomization energy at 0 K (kcal/mol): -1139.874491063
Atomization energy at 298.15 K (kcal/mol): -1144.265171536
Atomization enthalpy at 298.15 K (kcal/mol): -1149.596488
Atomization free energy at 298.15 K (kcal/mol): -1070.079175029