Molecule SMILES: c1c(oc(n1)C#N)C=O
Rotational constants A, B, C (GHz): 4.2609, 1.07418, 0.8579
Dipole moment mu (Debye): 4.0912
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1202.977
Zero-point vibrational energy (Hartree): 0.066345
Internal energy at 0 K (Hartree): -451.586383
Internal energy at 298.15 K (Hartree): -451.579259
Enthalpy at 298.15 K (Hartree): -451.578315
Free energy at 298.15 K (Hartree): -451.618613
Heat capacity at 298.15 K (cal/mol K): 24.739
Atomization energy at 0 K (kcal/mol): -1289.5918633731
Atomization energy at 298.15 K (kcal/mol): -1294.898706986
Atomization enthalpy at 298.15 K (kcal/mol): -1300.823646964
Atomization free energy at 298.15 K (kcal/mol): -1213.173189844