Molecule SMILES: c1c(oc(=O)o1)CC#N
Rotational constants A, B, C (GHz): 6.18304, 0.91582, 0.80161
Dipole moment mu (Debye): 1.9269
Isotropic polarizability alpha (Bohr^3): 60.11
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1281.2432
Zero-point vibrational energy (Hartree): 0.077533
Internal energy at 0 K (Hartree): -472.680249
Internal energy at 298.15 K (Hartree): -472.672823
Enthalpy at 298.15 K (Hartree): -472.671879
Free energy at 298.15 K (Hartree): -472.71314
Heat capacity at 298.15 K (cal/mol K): 26.102
Atomization energy at 0 K (kcal/mol): -1360.4219417481
Atomization energy at 298.15 K (kcal/mol): -1366.427830387
Atomization enthalpy at 298.15 K (kcal/mol): -1372.94576637
Atomization free energy at 298.15 K (kcal/mol): -1277.7846540291