Molecule SMILES: CC(=O)C1(CCO)CO1
Rotational constants A, B, C (GHz): 2.40213, 1.12518, 0.90127
Dipole moment mu (Debye): 1.7459
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1347.9532
Zero-point vibrational energy (Hartree): 0.155655
Internal energy at 0 K (Hartree): -460.154656
Internal energy at 298.15 K (Hartree): -460.144385
Enthalpy at 298.15 K (Hartree): -460.14344
Free energy at 298.15 K (Hartree): -460.19079
Heat capacity at 298.15 K (cal/mol K): 35.944
Atomization energy at 0 K (kcal/mol): -1805.6929155131
Atomization energy at 298.15 K (kcal/mol): -1816.1340377641
Atomization enthalpy at 298.15 K (kcal/mol): -1826.802318273
Atomization free energy at 298.15 K (kcal/mol): -1678.6003801981