Molecule SMILES: CC1CC(C)(O)C1(C)O
Rotational constants A, B, C (GHz): 2.10105, 1.41497, 1.29687
Dipole moment mu (Debye): 0.745
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1186.0227
Zero-point vibrational energy (Hartree): 0.201866
Internal energy at 0 K (Hartree): -425.428859
Internal energy at 298.15 K (Hartree): -425.41802
Enthalpy at 298.15 K (Hartree): -425.417076
Free energy at 298.15 K (Hartree): -425.463409
Heat capacity at 298.15 K (cal/mol K): 41.482
Atomization energy at 0 K (kcal/mol): -2113.7483787751
Atomization energy at 298.15 K (kcal/mol): -2127.3879143991
Atomization enthalpy at 298.15 K (kcal/mol): -2140.4288064371
Atomization free energy at 298.15 K (kcal/mol): -1959.1759693321