Molecule SMILES: OC12C3C4CC1OC2C34
Rotational constants A, B, C (GHz): 2.58749, 2.0966, 1.83622
Dipole moment mu (Debye): 0.6005
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 841.6113
Zero-point vibrational energy (Hartree): 0.137815
Internal energy at 0 K (Hartree): -421.776629
Internal energy at 298.15 K (Hartree): -421.770294
Enthalpy at 298.15 K (Hartree): -421.769349
Free energy at 298.15 K (Hartree): -421.806829
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1705.4960434471
Atomization energy at 298.15 K (kcal/mol): -1716.6305631431
Atomization enthalpy at 298.15 K (kcal/mol): -1726.112851642
Atomization free energy at 298.15 K (kcal/mol): -1588.3068551701