Molecule SMILES: O=CCC1OCC11CN1
Rotational constants A, B, C (GHz): 3.39531, 0.9621, 0.82142
Dipole moment mu (Debye): 2.5358
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1383.7721
Zero-point vibrational energy (Hartree): 0.146173
Internal energy at 0 K (Hartree): -439.037844
Internal energy at 298.15 K (Hartree): -439.028983
Enthalpy at 298.15 K (Hartree): -439.028039
Free energy at 298.15 K (Hartree): -439.072811
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1720.4640156241
Atomization energy at 298.15 K (kcal/mol): -1730.901372821
Atomization enthalpy at 298.15 K (kcal/mol): -1740.977284834
Atomization free energy at 298.15 K (kcal/mol): -1599.272574945