Molecule SMILES: O=C1C=CC2OCCC12
Rotational constants A, B, C (GHz): 2.84301, 1.72938, 1.26786
Dipole moment mu (Debye): 1.8351
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 985.4865
Zero-point vibrational energy (Hartree): 0.138691
Internal energy at 0 K (Hartree): -421.867216
Internal energy at 298.15 K (Hartree): -421.860199
Enthalpy at 298.15 K (Hartree): -421.859255
Free energy at 298.15 K (Hartree): -421.899009
Heat capacity at 298.15 K (cal/mol K): 27.307
Atomization energy at 0 K (kcal/mol): -1762.34020123
Atomization energy at 298.15 K (kcal/mol): -1773.0467597881
Atomization enthalpy at 298.15 K (kcal/mol): -1782.529675796
Atomization free energy at 298.15 K (kcal/mol): -1646.1506347901