Molecule SMILES: OC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 3.72283, 1.50718, 1.14156
Dipole moment mu (Debye): 4.5035
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1003.8485
Zero-point vibrational energy (Hartree): 0.118294
Internal energy at 0 K (Hartree): -399.779134
Internal energy at 298.15 K (Hartree): -399.771067
Enthalpy at 298.15 K (Hartree): -399.770122
Free energy at 298.15 K (Hartree): -399.81237
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1462.311833096
Atomization energy at 298.15 K (kcal/mol): -1470.581146698
Atomization enthalpy at 298.15 K (kcal/mol): -1478.878070696
Atomization free energy at 298.15 K (kcal/mol): -1362.532254515