Molecule SMILES: CC1OCC2OC2C1C
Rotational constants A, B, C (GHz): 2.46514, 1.68302, 1.18868
Dipole moment mu (Debye): 2.2772
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1108.438
Zero-point vibrational energy (Hartree): 0.183068
Internal energy at 0 K (Hartree): -424.219396
Internal energy at 298.15 K (Hartree): -424.210899
Enthalpy at 298.15 K (Hartree): -424.209955
Free energy at 298.15 K (Hartree): -424.252082
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1982.6510810221
Atomization energy at 298.15 K (kcal/mol): -1995.9831372361
Atomization enthalpy at 298.15 K (kcal/mol): -2007.838037264
Atomization free energy at 298.15 K (kcal/mol): -1840.279956575