Molecule SMILES: Cn1c(coc1=O)C#N
Rotational constants A, B, C (GHz): 3.43861, 1.36066, 0.98095
Dipole moment mu (Debye): 0.4317
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1092.3961
Zero-point vibrational energy (Hartree): 0.089774
Internal energy at 0 K (Hartree): -452.808956
Internal energy at 298.15 K (Hartree): -452.801004
Enthalpy at 298.15 K (Hartree): -452.80006
Free energy at 298.15 K (Hartree): -452.841999
Heat capacity at 298.15 K (cal/mol K): 27.785
Atomization energy at 0 K (kcal/mol): -1428.9158041161
Atomization energy at 298.15 K (kcal/mol): -1435.480175765
Atomization enthalpy at 298.15 K (kcal/mol): -1442.591107753
Atomization free energy at 298.15 K (kcal/mol): -1339.636333632