Molecule SMILES: CC1(C)CC2CC2(O)C1
Rotational constants A, B, C (GHz): 2.75299, 1.30127, 1.1716
Dipole moment mu (Debye): 1.5062
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1200.057
Zero-point vibrational energy (Hartree): 0.205164
Internal energy at 0 K (Hartree): -388.295101
Internal energy at 298.15 K (Hartree): -388.285886
Enthalpy at 298.15 K (Hartree): -388.284942
Free energy at 298.15 K (Hartree): -388.328234
Heat capacity at 298.15 K (cal/mol K): 37.275
Atomization energy at 0 K (kcal/mol): -2166.4898827161
Atomization energy at 298.15 K (kcal/mol): -2181.1491204651
Atomization enthalpy at 298.15 K (kcal/mol): -2194.190012503
Atomization free energy at 298.15 K (kcal/mol): -2011.2843166921