Molecule SMILES: CC1(O)COCC1C=O
Rotational constants A, B, C (GHz): 2.11474, 1.55982, 1.17524
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1116.3721
Zero-point vibrational energy (Hartree): 0.157355
Internal energy at 0 K (Hartree): -460.171638
Internal energy at 298.15 K (Hartree): -460.162358
Enthalpy at 298.15 K (Hartree): -460.161414
Free energy at 298.15 K (Hartree): -460.206272
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1816.3492733511
Atomization energy at 298.15 K (kcal/mol): -1827.412257021
Atomization enthalpy at 298.15 K (kcal/mol): -1838.081165039
Atomization free energy at 298.15 K (kcal/mol): -1688.3154745361