Molecule SMILES: CC1C2CCOCC12O
Rotational constants A, B, C (GHz): 2.07817, 1.62908, 1.39547
Dipole moment mu (Debye): 0.7146
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1084.0153
Zero-point vibrational energy (Hartree): 0.183435
Internal energy at 0 K (Hartree): -424.216165
Internal energy at 298.15 K (Hartree): -424.207513
Enthalpy at 298.15 K (Hartree): -424.206569
Free energy at 298.15 K (Hartree): -424.248757
Heat capacity at 298.15 K (cal/mol K): 34.224
Atomization energy at 0 K (kcal/mol): -1980.6235994431
Atomization energy at 298.15 K (kcal/mol): -1993.8583917621
Atomization enthalpy at 298.15 K (kcal/mol): -2005.71329179
Atomization free energy at 298.15 K (kcal/mol): -1838.1934891501