Molecule SMILES: CC1=C(C)C2(C)CC1O2
Rotational constants A, B, C (GHz): 2.3973, 1.67991, 1.17705
Dipole moment mu (Debye): 1.8267
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1143.077
Zero-point vibrational energy (Hartree): 0.180765
Internal energy at 0 K (Hartree): -387.068267
Internal energy at 298.15 K (Hartree): -387.059037
Enthalpy at 298.15 K (Hartree): -387.058092
Free energy at 298.15 K (Hartree): -387.101565
Heat capacity at 298.15 K (cal/mol K): 35.348
Atomization energy at 0 K (kcal/mol): -2024.4921261241
Atomization energy at 298.15 K (kcal/mol): -2037.3648457501
Atomization enthalpy at 298.15 K (kcal/mol): -2049.219118269
Atomization free energy at 298.15 K (kcal/mol): -1882.7610608571