Molecule SMILES: CC1C2OCC12CCO
Rotational constants A, B, C (GHz): 3.04712, 0.93861, 0.8387
Dipole moment mu (Debye): 2.0921
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1451.1053
Zero-point vibrational energy (Hartree): 0.181166
Internal energy at 0 K (Hartree): -424.176598
Internal energy at 298.15 K (Hartree): -424.166953
Enthalpy at 298.15 K (Hartree): -424.166009
Free energy at 298.15 K (Hartree): -424.211534
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -1955.7949508401
Atomization energy at 298.15 K (kcal/mol): -1968.406626722
Atomization enthalpy at 298.15 K (kcal/mol): -1980.26152675
Atomization free energy at 298.15 K (kcal/mol): -1814.835721643