Molecule SMILES: CC(=O)C1CC1(C)CO
Rotational constants A, B, C (GHz): 3.33894, 0.92454, 0.86864
Dipole moment mu (Debye): 3.7596
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1433.9563
Zero-point vibrational energy (Hartree): 0.179488
Internal energy at 0 K (Hartree): -424.237415
Internal energy at 298.15 K (Hartree): -424.226898
Enthalpy at 298.15 K (Hartree): -424.225954
Free energy at 298.15 K (Hartree): -424.273021
Heat capacity at 298.15 K (cal/mol K): 38.034
Atomization energy at 0 K (kcal/mol): -1993.9581656931
Atomization energy at 298.15 K (kcal/mol): -2006.022653727
Atomization enthalpy at 298.15 K (kcal/mol): -2017.877553755
Atomization free energy at 298.15 K (kcal/mol): -1853.4193675261