Molecule SMILES: CC1(O)C2CCOCC12
Rotational constants A, B, C (GHz): 2.83566, 1.33389, 1.24085
Dipole moment mu (Debye): 0.7226
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1125.9855
Zero-point vibrational energy (Hartree): 0.183365
Internal energy at 0 K (Hartree): -424.216947
Internal energy at 298.15 K (Hartree): -424.208372
Enthalpy at 298.15 K (Hartree): -424.207428
Free energy at 298.15 K (Hartree): -424.249471
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1981.1143114811
Atomization energy at 298.15 K (kcal/mol): -1994.3974219931
Atomization enthalpy at 298.15 K (kcal/mol): -2006.252322021
Atomization free energy at 298.15 K (kcal/mol): -1838.6415305761