Molecule SMILES: O=C1CC2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.36458, 1.35408, 1.12764
Dipole moment mu (Debye): 4.8218
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1052.2423
Zero-point vibrational energy (Hartree): 0.112812
Internal energy at 0 K (Hartree): -457.810413
Internal energy at 298.15 K (Hartree): -457.803162
Enthalpy at 298.15 K (Hartree): -457.802217
Free energy at 298.15 K (Hartree): -457.843091
Heat capacity at 298.15 K (cal/mol K): 27.124
Atomization energy at 0 K (kcal/mol): -1590.3625746541
Atomization energy at 298.15 K (kcal/mol): -1599.1445631091
Atomization enthalpy at 298.15 K (kcal/mol): -1607.440859598
Atomization free energy at 298.15 K (kcal/mol): -1487.843291779