Molecule SMILES: OCCC1COC1C=O
Rotational constants A, B, C (GHz): 2.75969, 0.92198, 0.775
Dipole moment mu (Debye): 4.3967
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1480.0601
Zero-point vibrational energy (Hartree): 0.157033
Internal energy at 0 K (Hartree): -460.134431
Internal energy at 298.15 K (Hartree): -460.124671
Enthalpy at 298.15 K (Hartree): -460.123727
Free energy at 298.15 K (Hartree): -460.170656
Heat capacity at 298.15 K (cal/mol K): 33.573
Atomization energy at 0 K (kcal/mol): -1793.0015459881
Atomization energy at 298.15 K (kcal/mol): -1803.7633253381
Atomization enthalpy at 298.15 K (kcal/mol): -1814.432233356
Atomization free energy at 298.15 K (kcal/mol): -1665.9661139921