Molecule SMILES: CC1CCOC2CC2O1
Rotational constants A, B, C (GHz): 2.62757, 1.52654, 1.06251
Dipole moment mu (Debye): 1.7957
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1179.522
Zero-point vibrational energy (Hartree): 0.183068
Internal energy at 0 K (Hartree): -424.20866
Internal energy at 298.15 K (Hartree): -424.200379
Enthalpy at 298.15 K (Hartree): -424.199435
Free energy at 298.15 K (Hartree): -424.241085
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1975.9141443981
Atomization energy at 298.15 K (kcal/mol): -1989.381742556
Atomization enthalpy at 298.15 K (kcal/mol): -2001.236642584
Atomization free energy at 298.15 K (kcal/mol): -1833.379240102