Molecule SMILES: CC1(O)C2CC1COC2
Rotational constants A, B, C (GHz): 2.67436, 1.59098, 1.49371
Dipole moment mu (Debye): 2.5367
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1017.7916
Zero-point vibrational energy (Hartree): 0.183774
Internal energy at 0 K (Hartree): -424.217093
Internal energy at 298.15 K (Hartree): -424.208926
Enthalpy at 298.15 K (Hartree): -424.207981
Free energy at 298.15 K (Hartree): -424.248994
Heat capacity at 298.15 K (cal/mol K): 33.264
Atomization energy at 0 K (kcal/mol): -1981.205927795
Atomization energy at 298.15 K (kcal/mol): -1994.7450619791
Atomization enthalpy at 298.15 K (kcal/mol): -2006.599334498
Atomization free energy at 298.15 K (kcal/mol): -1838.342208783