Molecule SMILES: O=C(C#N)C1CCO1
Rotational constants A, B, C (GHz): 4.40154, 1.44986, 1.20726
Dipole moment mu (Debye): 3.7283
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 952.4418
Zero-point vibrational energy (Hartree): 0.094559
Internal energy at 0 K (Hartree): -398.587848
Internal energy at 298.15 K (Hartree): -398.580225
Enthalpy at 298.15 K (Hartree): -398.579281
Free energy at 298.15 K (Hartree): -398.621142
Heat capacity at 298.15 K (cal/mol K): 25.52
Atomization energy at 0 K (kcal/mol): -1342.620766436
Atomization energy at 298.15 K (kcal/mol): -1349.391588546
Atomization enthalpy at 298.15 K (kcal/mol): -1356.503148043
Atomization free energy at 298.15 K (kcal/mol): -1256.248545149