Molecule SMILES: CCC1C2CC1(C)O2
Rotational constants A, B, C (GHz): 3.59141, 1.49125, 1.30274
Dipole moment mu (Debye): 1.9562
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1050.1592
Zero-point vibrational energy (Hartree): 0.175899
Internal energy at 0 K (Hartree): -348.94799
Internal energy at 298.15 K (Hartree): -348.939674
Enthalpy at 298.15 K (Hartree): -348.938729
Free energy at 298.15 K (Hartree): -348.980705
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1852.8652770791
Atomization energy at 298.15 K (kcal/mol): -1865.4223596781
Atomization enthalpy at 298.15 K (kcal/mol): -1876.684263701
Atomization free energy at 298.15 K (kcal/mol): -1719.8954924701