Molecule SMILES: CC(=O)CC1(C)CO1
Rotational constants A, B, C (GHz): 3.37759, 1.53355, 1.26284
Dipole moment mu (Debye): 2.6419
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1016.7993
Zero-point vibrational energy (Hartree): 0.150747
Internal energy at 0 K (Hartree): -384.94718
Internal energy at 298.15 K (Hartree): -384.938218
Enthalpy at 298.15 K (Hartree): -384.937274
Free energy at 298.15 K (Hartree): -384.981149
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1716.0237619401
Atomization energy at 298.15 K (kcal/mol): -1726.397740728
Atomization enthalpy at 298.15 K (kcal/mol): -1736.47428025
Atomization free energy at 298.15 K (kcal/mol): -1596.955811717