Molecule SMILES: CCC12CC(C)(C)C1O2
Rotational constants A, B, C (GHz): 3.36506, 1.05153, 0.98578
Dipole moment mu (Debye): 1.7326
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1371.1194
Zero-point vibrational energy (Hartree): 0.20341
Internal energy at 0 K (Hartree): -388.273798
Internal energy at 298.15 K (Hartree): -388.263894
Enthalpy at 298.15 K (Hartree): -388.26295
Free energy at 298.15 K (Hartree): -388.308126
Heat capacity at 298.15 K (cal/mol K): 37.971
Atomization energy at 0 K (kcal/mol): -2153.1220584891
Atomization energy at 298.15 K (kcal/mol): -2167.3489425371
Atomization enthalpy at 298.15 K (kcal/mol): -2180.389834575
Atomization free energy at 298.15 K (kcal/mol): -1998.6663657201