Molecule SMILES: CC(O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 4.35031, 1.35819, 1.32384
Dipole moment mu (Debye): 3.5547
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 979.0579
Zero-point vibrational energy (Hartree): 0.129559
Internal energy at 0 K (Hartree): -420.908469
Internal energy at 298.15 K (Hartree): -420.900552
Enthalpy at 298.15 K (Hartree): -420.899607
Free energy at 298.15 K (Hartree): -420.940961
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1555.3990281921
Atomization energy at 298.15 K (kcal/mol): -1564.6510208881
Atomization enthalpy at 298.15 K (kcal/mol): -1573.540940891
Atomization free energy at 298.15 K (kcal/mol): -1448.5191852761