Molecule SMILES: CC(C=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.97656, 0.89622, 0.74316
Dipole moment mu (Debye): 2.26
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1539.2812
Zero-point vibrational energy (Hartree): 0.180311
Internal energy at 0 K (Hartree): -424.225863
Internal energy at 298.15 K (Hartree): -424.215899
Enthalpy at 298.15 K (Hartree): -424.214955
Free energy at 298.15 K (Hartree): -424.261655
Heat capacity at 298.15 K (cal/mol K): 36.239
Atomization energy at 0 K (kcal/mol): -1986.7091817251
Atomization energy at 298.15 K (kcal/mol): -1999.120682236
Atomization enthalpy at 298.15 K (kcal/mol): -2010.975582264
Atomization free energy at 298.15 K (kcal/mol): -1846.287100232