Molecule SMILES: CC1C(O)C2C(O)CC12
Rotational constants A, B, C (GHz): 2.23014, 1.63359, 1.33693
Dipole moment mu (Debye): 2.3071
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1079.1852
Zero-point vibrational energy (Hartree): 0.183308
Internal energy at 0 K (Hartree): -424.196108
Internal energy at 298.15 K (Hartree): -424.187468
Enthalpy at 298.15 K (Hartree): -424.186524
Free energy at 298.15 K (Hartree): -424.229433
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -1968.0376514301
Atomization energy at 298.15 K (kcal/mol): -1981.2799738571
Atomization enthalpy at 298.15 K (kcal/mol): -1993.134873885
Atomization free energy at 298.15 K (kcal/mol): -1826.067505234