Molecule SMILES: OCCCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.70295, 0.84476, 0.71586
Dipole moment mu (Debye): 3.6669
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1606.3597
Zero-point vibrational energy (Hartree): 0.168944
Internal energy at 0 K (Hartree): -440.26213
Internal energy at 298.15 K (Hartree): -440.252002
Enthalpy at 298.15 K (Hartree): -440.251058
Free energy at 298.15 K (Hartree): -440.298189
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1860.8628792841
Atomization energy at 298.15 K (kcal/mol): -1872.2822880661
Atomization enthalpy at 298.15 K (kcal/mol): -1883.544192089
Atomization free energy at 298.15 K (kcal/mol): -1726.9857166611