Molecule SMILES: CC1COCC1C
Rotational constants A, B, C (GHz): 3.40886, 2.71166, 1.73957
Dipole moment mu (Debye): 1.5735
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 785.7238
Zero-point vibrational energy (Hartree): 0.172695
Internal energy at 0 K (Hartree): -310.929561
Internal energy at 298.15 K (Hartree): -310.922046
Enthalpy at 298.15 K (Hartree): -310.921102
Free energy at 298.15 K (Hartree): -310.961572
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1745.148964666
Atomization energy at 298.15 K (kcal/mol): -1757.3195017211
Atomization enthalpy at 298.15 K (kcal/mol): -1767.989664757
Atomization free energy at 298.15 K (kcal/mol): -1620.864532126