Molecule SMILES: COC(=O)CC(C)CO
Rotational constants A, B, C (GHz): 4.52116, 0.67362, 0.64508
Dipole moment mu (Debye): 2.7216
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1790.7352
Zero-point vibrational energy (Hartree): 0.17944
Internal energy at 0 K (Hartree): -461.39681
Internal energy at 298.15 K (Hartree): -461.38566
Enthalpy at 298.15 K (Hartree): -461.384716
Free energy at 298.15 K (Hartree): -461.434491
Heat capacity at 298.15 K (cal/mol K): 38.278
Atomization energy at 0 K (kcal/mol): -1957.3041099851
Atomization energy at 298.15 K (kcal/mol): -1968.970757313
Atomization enthalpy at 298.15 K (kcal/mol): -1980.825657341
Atomization free energy at 298.15 K (kcal/mol): -1817.811369321