Molecule SMILES: CC1COCC1C1CO1
Rotational constants A, B, C (GHz): 2.4632, 1.42484, 1.06658
Dipole moment mu (Debye): 2.099
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1193.8386
Zero-point vibrational energy (Hartree): 0.183557
Internal energy at 0 K (Hartree): -424.204658
Internal energy at 298.15 K (Hartree): -424.195946
Enthalpy at 298.15 K (Hartree): -424.195002
Free energy at 298.15 K (Hartree): -424.238978
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1973.4028533801
Atomization energy at 298.15 K (kcal/mol): -1986.599995159
Atomization enthalpy at 298.15 K (kcal/mol): -1998.454895187
Atomization free energy at 298.15 K (kcal/mol): -1832.057078639