Molecule SMILES: COCCC(O)C1CO1
Rotational constants A, B, C (GHz): 5.31246, 0.61988, 0.59458
Dipole moment mu (Debye): 1.4726
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1908.299
Zero-point vibrational energy (Hartree): 0.180331
Internal energy at 0 K (Hartree): -461.323909
Internal energy at 298.15 K (Hartree): -461.313659
Enthalpy at 298.15 K (Hartree): -461.312715
Free energy at 298.15 K (Hartree): -461.360172
Heat capacity at 298.15 K (cal/mol K): 36.155
Atomization energy at 0 K (kcal/mol): -1911.5580763761
Atomization energy at 298.15 K (kcal/mol): -1923.789481804
Atomization enthalpy at 298.15 K (kcal/mol): -1935.6443818321
Atomization free energy at 298.15 K (kcal/mol): -1771.17552795