Molecule SMILES: c1c(c(=O)nco1)C#N
Rotational constants A, B, C (GHz): 3.12226, 1.5439, 1.03307
Dipole moment mu (Debye): 6.3675
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1018.8539
Zero-point vibrational energy (Hartree): 0.067265
Internal energy at 0 K (Hartree): -451.595547
Internal energy at 298.15 K (Hartree): -451.588656
Enthalpy at 298.15 K (Hartree): -451.587712
Free energy at 298.15 K (Hartree): -451.62745
Heat capacity at 298.15 K (cal/mol K): 24.625
Atomization energy at 0 K (kcal/mol): -1295.3423558491
Atomization energy at 298.15 K (kcal/mol): -1300.795409059
Atomization enthalpy at 298.15 K (kcal/mol): -1306.720349037
Atomization free energy at 298.15 K (kcal/mol): -1218.718486877