Molecule SMILES: CCC1OCCC1=O
Rotational constants A, B, C (GHz): 3.07812, 1.7512, 1.23429
Dipole moment mu (Debye): 1.7683
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1010.0289
Zero-point vibrational energy (Hartree): 0.153402
Internal energy at 0 K (Hartree): -384.969983
Internal energy at 298.15 K (Hartree): -384.961847
Enthalpy at 298.15 K (Hartree): -384.960903
Free energy at 298.15 K (Hartree): -385.002981
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1730.3328496671
Atomization energy at 298.15 K (kcal/mol): -1741.225150889
Atomization enthalpy at 298.15 K (kcal/mol): -1751.301690411
Atomization free energy at 298.15 K (kcal/mol): -1610.655588205