Molecule SMILES: CCC(O)COC
Rotational constants A, B, C (GHz): 4.71846, 1.34793, 1.11325
Dipole moment mu (Debye): 1.8129
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1100.4745
Zero-point vibrational energy (Hartree): 0.169193
Internal energy at 0 K (Hartree): -348.045292
Internal energy at 298.15 K (Hartree): -348.03605
Enthalpy at 298.15 K (Hartree): -348.035106
Free energy at 298.15 K (Hartree): -348.079197
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1681.0953559821
Atomization energy at 298.15 K (kcal/mol): -1692.181557485
Atomization enthalpy at 298.15 K (kcal/mol): -1702.851720521
Atomization free energy at 298.15 K (kcal/mol): -1557.7434018161