Molecule SMILES: CC1OC2COC12C
Rotational constants A, B, C (GHz): 2.68745, 2.24928, 1.85382
Dipole moment mu (Debye): 1.3614
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 840.9331
Zero-point vibrational energy (Hartree): 0.152685
Internal energy at 0 K (Hartree): -384.909707
Internal energy at 298.15 K (Hartree): -384.901922
Enthalpy at 298.15 K (Hartree): -384.900978
Free energy at 298.15 K (Hartree): -384.941426
Heat capacity at 298.15 K (cal/mol K): 29.471
Atomization energy at 0 K (kcal/mol): -1692.5091171831
Atomization energy at 298.15 K (kcal/mol): -1703.621674064
Atomization enthalpy at 298.15 K (kcal/mol): -1713.698213586
Atomization free energy at 298.15 K (kcal/mol): -1572.02927171