Molecule SMILES: CC1CC(C)(O)C1C
Rotational constants A, B, C (GHz): 2.95017, 1.66106, 1.36952
Dipole moment mu (Debye): 1.3001
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1041.5002
Zero-point vibrational energy (Hartree): 0.198259
Internal energy at 0 K (Hartree): -350.20793
Internal energy at 298.15 K (Hartree): -350.198455
Enthalpy at 298.15 K (Hartree): -350.197511
Free energy at 298.15 K (Hartree): -350.241066
Heat capacity at 298.15 K (cal/mol K): 36.364
Atomization energy at 0 K (kcal/mol): -2015.637346625
Atomization energy at 298.15 K (kcal/mol): -2029.2442517811
Atomization enthalpy at 298.15 K (kcal/mol): -2041.692775323
Atomization free energy at 298.15 K (kcal/mol): -1869.560781533