Molecule SMILES: CC1C(=O)COC1=O
Rotational constants A, B, C (GHz): 3.13993, 2.1318, 1.33092
Dipole moment mu (Debye): 1.7107
Isotropic polarizability alpha (Bohr^3): 57.58
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 867.5252
Zero-point vibrational energy (Hartree): 0.10631
Internal energy at 0 K (Hartree): -419.740214
Internal energy at 298.15 K (Hartree): -419.732767
Enthalpy at 298.15 K (Hartree): -419.731823
Free energy at 298.15 K (Hartree): -419.772538
Heat capacity at 298.15 K (cal/mol K): 26.337
Atomization energy at 0 K (kcal/mol): -1450.160121311
Atomization energy at 298.15 K (kcal/mol): -1457.929937749
Atomization enthalpy at 298.15 K (kcal/mol): -1465.6344932511
Atomization free energy at 298.15 K (kcal/mol): -1356.545818655