Molecule SMILES: CC1COC(=O)C1=O
Rotational constants A, B, C (GHz): 3.39266, 1.99526, 1.31083
Dipole moment mu (Debye): 5.1636
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 886.3536
Zero-point vibrational energy (Hartree): 0.106906
Internal energy at 0 K (Hartree): -419.729654
Internal energy at 298.15 K (Hartree): -419.722291
Enthalpy at 298.15 K (Hartree): -419.721347
Free energy at 298.15 K (Hartree): -419.76168
Heat capacity at 298.15 K (cal/mol K): 26.188
Atomization energy at 0 K (kcal/mol): -1443.533626271
Atomization energy at 298.15 K (kcal/mol): -1451.356153465
Atomization enthalpy at 298.15 K (kcal/mol): -1459.060708967
Atomization free energy at 298.15 K (kcal/mol): -1349.732325933