Molecule SMILES: c1coc(=O)cc1C#N
Rotational constants A, B, C (GHz): 3.7176, 1.21284, 0.91449
Dipole moment mu (Debye): 3.1537
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.1043
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1141.9292
Zero-point vibrational energy (Hartree): 0.078713
Internal energy at 0 K (Hartree): -435.553802
Internal energy at 298.15 K (Hartree): -435.546807
Enthalpy at 298.15 K (Hartree): -435.545863
Free energy at 298.15 K (Hartree): -435.585607
Heat capacity at 298.15 K (cal/mol K): 25.725
Atomization energy at 0 K (kcal/mol): -1417.7511639881
Atomization energy at 298.15 K (kcal/mol): -1424.028136515
Atomization enthalpy at 298.15 K (kcal/mol): -1430.546072498
Atomization free energy at 298.15 K (kcal/mol): -1334.688425167