Molecule SMILES: OC12C3CC1(CC2=O)O3
Rotational constants A, B, C (GHz): 2.94065, 1.72288, 1.50701
Dipole moment mu (Debye): 2.1196
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 895.6142
Zero-point vibrational energy (Hartree): 0.110415
Internal energy at 0 K (Hartree): -457.622349
Internal energy at 298.15 K (Hartree): -457.61521
Enthalpy at 298.15 K (Hartree): -457.614266
Free energy at 298.15 K (Hartree): -457.653567
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1472.3507220781
Atomization energy at 298.15 K (kcal/mol): -1481.2029915411
Atomization enthalpy at 298.15 K (kcal/mol): -1489.499915539
Atomization free energy at 298.15 K (kcal/mol): -1368.9152760631