Molecule SMILES: CC(O)CC(O)C1CC1
Rotational constants A, B, C (GHz): 3.42297, 0.81185, 0.69279
Dipole moment mu (Debye): 2.8609
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1687.003
Zero-point vibrational energy (Hartree): 0.204217
Internal energy at 0 K (Hartree): -425.417055
Internal energy at 298.15 K (Hartree): -425.406679
Enthalpy at 298.15 K (Hartree): -425.405734
Free energy at 298.15 K (Hartree): -425.452735
Heat capacity at 298.15 K (cal/mol K): 38.877
Atomization energy at 0 K (kcal/mol): -2106.3412625391
Atomization energy at 298.15 K (kcal/mol): -2120.2713348301
Atomization enthalpy at 298.15 K (kcal/mol): -2133.311599359
Atomization free energy at 298.15 K (kcal/mol): -1952.477938266