Molecule SMILES: OCCC1COCC1=O
Rotational constants A, B, C (GHz): 3.38802, 0.92566, 0.76302
Dipole moment mu (Debye): 1.4874
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1463.0234
Zero-point vibrational energy (Hartree): 0.158574
Internal energy at 0 K (Hartree): -460.174907
Internal energy at 298.15 K (Hartree): -460.165681
Enthalpy at 298.15 K (Hartree): -460.164737
Free energy at 298.15 K (Hartree): -460.209712
Heat capacity at 298.15 K (cal/mol K): 33.107
Atomization energy at 0 K (kcal/mol): -1818.4006002721
Atomization energy at 298.15 K (kcal/mol): -1829.4974694281
Atomization enthalpy at 298.15 K (kcal/mol): -1840.1663774461
Atomization free energy at 298.15 K (kcal/mol): -1690.474105496