Molecule SMILES: CC1OC2COC2C1C
Rotational constants A, B, C (GHz): 2.26324, 1.76939, 1.41145
Dipole moment mu (Debye): 0.8794
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1044.5103
Zero-point vibrational energy (Hartree): 0.183457
Internal energy at 0 K (Hartree): -424.220434
Internal energy at 298.15 K (Hartree): -424.212077
Enthalpy at 298.15 K (Hartree): -424.211133
Free energy at 298.15 K (Hartree): -424.252974
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1983.3024353641
Atomization energy at 298.15 K (kcal/mol): -1996.722342838
Atomization enthalpy at 298.15 K (kcal/mol): -2008.577242866
Atomization free energy at 298.15 K (kcal/mol): -1840.8396946031