Molecule SMILES: OC1CCOC(C1)C=O
Rotational constants A, B, C (GHz): 2.79774, 1.22175, 0.97389
Dipole moment mu (Debye): 3.9375
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1229.6145
Zero-point vibrational energy (Hartree): 0.158864
Internal energy at 0 K (Hartree): -460.17616
Internal energy at 298.15 K (Hartree): -460.167438
Enthalpy at 298.15 K (Hartree): -460.166494
Free energy at 298.15 K (Hartree): -460.209866
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1819.1868690491
Atomization energy at 298.15 K (kcal/mol): -1830.600002741
Atomization enthalpy at 298.15 K (kcal/mol): -1841.2689107591
Atomization free energy at 298.15 K (kcal/mol): -1690.570741882