Molecule SMILES: CCC1(O)COC1=O
Rotational constants A, B, C (GHz): 2.84446, 1.84785, 1.55213
Dipole moment mu (Debye): 2.9613
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 894.4808
Zero-point vibrational energy (Hartree): 0.129005
Internal energy at 0 K (Hartree): -420.900687
Internal energy at 298.15 K (Hartree): -420.892377
Enthalpy at 298.15 K (Hartree): -420.891433
Free energy at 298.15 K (Hartree): -420.933404
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1550.5157531541
Atomization energy at 298.15 K (kcal/mol): -1559.521134813
Atomization enthalpy at 298.15 K (kcal/mol): -1568.411682325
Atomization free energy at 298.15 K (kcal/mol): -1443.777099763