Molecule SMILES: O=C1C2CCC1OCC2
Rotational constants A, B, C (GHz): 2.17236, 1.78924, 1.74324
Dipole moment mu (Debye): 3.318
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 951.5924
Zero-point vibrational energy (Hartree): 0.162602
Internal energy at 0 K (Hartree): -423.055586
Internal energy at 298.15 K (Hartree): -423.048404
Enthalpy at 298.15 K (Hartree): -423.04746
Free energy at 298.15 K (Hartree): -423.086965
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1880.2014516461
Atomization energy at 298.15 K (kcal/mol): -1892.581576707
Atomization enthalpy at 298.15 K (kcal/mol): -1903.250484725
Atomization free energy at 298.15 K (kcal/mol): -1750.3811347081