Molecule SMILES: CC(=O)CC1(C)CC1O
Rotational constants A, B, C (GHz): 2.26736, 1.33638, 0.98697
Dipole moment mu (Debye): 3.5952
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1274.0921
Zero-point vibrational energy (Hartree): 0.179359
Internal energy at 0 K (Hartree): -424.233975
Internal energy at 298.15 K (Hartree): -424.22367
Enthalpy at 298.15 K (Hartree): -424.222726
Free energy at 298.15 K (Hartree): -424.269552
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -1991.7995347331
Atomization energy at 298.15 K (kcal/mol): -2003.9970546751
Atomization enthalpy at 298.15 K (kcal/mol): -2015.851954703
Atomization free energy at 298.15 K (kcal/mol): -1851.2425388051