Molecule SMILES: CC(=O)CC1CC(=O)O1
Rotational constants A, B, C (GHz): 3.77149, 0.91397, 0.81704
Dipole moment mu (Debye): 3.0454
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1391.0793
Zero-point vibrational energy (Hartree): 0.133785
Internal energy at 0 K (Hartree): -459.013823
Internal energy at 298.15 K (Hartree): -459.0048
Enthalpy at 298.15 K (Hartree): -459.003856
Free energy at 298.15 K (Hartree): -459.049245
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1717.6615604301
Atomization energy at 298.15 K (kcal/mol): -1727.1087084251
Atomization enthalpy at 298.15 K (kcal/mol): -1736.591624433
Atomization free energy at 298.15 K (kcal/mol): -1603.493200479