Molecule SMILES: CC1OC2COC1C2C
Rotational constants A, B, C (GHz): 2.37157, 1.75426, 1.46068
Dipole moment mu (Debye): 1.3203
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1032.7048
Zero-point vibrational energy (Hartree): 0.183949
Internal energy at 0 K (Hartree): -424.23636
Internal energy at 298.15 K (Hartree): -424.228248
Enthalpy at 298.15 K (Hartree): -424.227304
Free energy at 298.15 K (Hartree): -424.268493
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1993.296143698
Atomization energy at 298.15 K (kcal/mol): -2006.869790877
Atomization enthalpy at 298.15 K (kcal/mol): -2018.724690905
Atomization free energy at 298.15 K (kcal/mol): -1850.578006774