Molecule SMILES: O=COC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.18634, 1.24056, 1.03505
Dipole moment mu (Debye): 4.3972
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1133.5563
Zero-point vibrational energy (Hartree): 0.111544
Internal energy at 0 K (Hartree): -457.746796
Internal energy at 298.15 K (Hartree): -457.73897
Enthalpy at 298.15 K (Hartree): -457.738026
Free energy at 298.15 K (Hartree): -457.780581
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1550.4423346011
Atomization energy at 298.15 K (kcal/mol): -1558.863505381
Atomization enthalpy at 298.15 K (kcal/mol): -1567.160429379
Atomization free energy at 298.15 K (kcal/mol): -1448.6177041891