Molecule SMILES: O=C1CCC2COC12
Rotational constants A, B, C (GHz): 3.41371, 2.18105, 1.59892
Dipole moment mu (Debye): 3.8362
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 813.2931
Zero-point vibrational energy (Hartree): 0.132064
Internal energy at 0 K (Hartree): -383.746046
Internal energy at 298.15 K (Hartree): -383.739404
Enthalpy at 298.15 K (Hartree): -383.73846
Free energy at 298.15 K (Hartree): -383.777127
Heat capacity at 298.15 K (cal/mol K): 25.162
Atomization energy at 0 K (kcal/mol): -1590.152986648
Atomization energy at 298.15 K (kcal/mol): -1600.2056808281
Atomization enthalpy at 298.15 K (kcal/mol): -1609.09622834
Atomization free energy at 298.15 K (kcal/mol): -1482.643752205