Molecule SMILES: CC1CC2(C)CC1(C)O2
Rotational constants A, B, C (GHz): 2.52652, 1.5513, 1.18825
Dipole moment mu (Debye): 1.4613
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1171.583
Zero-point vibrational energy (Hartree): 0.204965
Internal energy at 0 K (Hartree): -388.298607
Internal energy at 298.15 K (Hartree): -388.289402
Enthalpy at 298.15 K (Hartree): -388.288458
Free energy at 298.15 K (Hartree): -388.331537
Heat capacity at 298.15 K (cal/mol K): 36.746
Atomization energy at 0 K (kcal/mol): -2168.6899292701
Atomization energy at 298.15 K (kcal/mol): -2183.3554421091
Atomization enthalpy at 298.15 K (kcal/mol): -2196.396334147
Atomization free energy at 298.15 K (kcal/mol): -2013.3569789191