Molecule SMILES: CC(=O)C1CC(CO)C1
Rotational constants A, B, C (GHz): 4.0537, 0.77821, 0.72867
Dipole moment mu (Debye): 2.642
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1611.1819
Zero-point vibrational energy (Hartree): 0.180661
Internal energy at 0 K (Hartree): -424.234277
Internal energy at 298.15 K (Hartree): -424.224145
Enthalpy at 298.15 K (Hartree): -424.223201
Free energy at 298.15 K (Hartree): -424.270792
Heat capacity at 298.15 K (cal/mol K): 36.173
Atomization energy at 0 K (kcal/mol): -1991.9890424511
Atomization energy at 298.15 K (kcal/mol): -2004.2951214501
Atomization enthalpy at 298.15 K (kcal/mol): -2016.150021478
Atomization free energy at 298.15 K (kcal/mol): -1852.020649965