Molecule SMILES: CC(CO)C1OCC1=O
Rotational constants A, B, C (GHz): 3.21562, 0.96759, 0.88473
Dipole moment mu (Debye): 2.242
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1360.6772
Zero-point vibrational energy (Hartree): 0.156435
Internal energy at 0 K (Hartree): -460.152049
Internal energy at 298.15 K (Hartree): -460.14226
Enthalpy at 298.15 K (Hartree): -460.141316
Free energy at 298.15 K (Hartree): -460.187347
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1804.0569995501
Atomization energy at 298.15 K (kcal/mol): -1814.800581139
Atomization enthalpy at 298.15 K (kcal/mol): -1825.469489157
Atomization free energy at 298.15 K (kcal/mol): -1676.439866711