Molecule SMILES: CC12CC1C1CCC2O1
Rotational constants A, B, C (GHz): 2.89431, 1.67442, 1.56205
Dipole moment mu (Debye): 1.3558
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 986.8165
Zero-point vibrational energy (Hartree): 0.185619
Internal energy at 0 K (Hartree): -387.086519
Internal energy at 298.15 K (Hartree): -387.079305
Enthalpy at 298.15 K (Hartree): -387.07836
Free energy at 298.15 K (Hartree): -387.117549
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -2035.9454203921
Atomization energy at 298.15 K (kcal/mol): -2050.0831981621
Atomization enthalpy at 298.15 K (kcal/mol): -2061.937470681
Atomization free energy at 298.15 K (kcal/mol): -1892.7911647131