Molecule SMILES: OC1CCOCC1C=O
Rotational constants A, B, C (GHz): 1.90288, 1.7696, 1.11709
Dipole moment mu (Debye): 4.2552
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1126.7101
Zero-point vibrational energy (Hartree): 0.159121
Internal energy at 0 K (Hartree): -460.172175
Internal energy at 298.15 K (Hartree): -460.163472
Enthalpy at 298.15 K (Hartree): -460.162527
Free energy at 298.15 K (Hartree): -460.205791
Heat capacity at 298.15 K (cal/mol K): 32.471
Atomization energy at 0 K (kcal/mol): -1816.6862456841
Atomization energy at 298.15 K (kcal/mol): -1828.1113020471
Atomization enthalpy at 298.15 K (kcal/mol): -1838.7795825561
Atomization free energy at 298.15 K (kcal/mol): -1688.013642707