Molecule SMILES: CC1(O)C2C(O)CC12C
Rotational constants A, B, C (GHz): 2.30755, 1.53656, 1.16182
Dipole moment mu (Debye): 1.4344
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1151.3532
Zero-point vibrational energy (Hartree): 0.18025
Internal energy at 0 K (Hartree): -424.196886
Internal energy at 298.15 K (Hartree): -424.187192
Enthalpy at 298.15 K (Hartree): -424.186248
Free energy at 298.15 K (Hartree): -424.23032
Heat capacity at 298.15 K (cal/mol K): 37.669
Atomization energy at 0 K (kcal/mol): -1968.5258534321
Atomization energy at 298.15 K (kcal/mol): -1981.106781373
Atomization enthalpy at 298.15 K (kcal/mol): -1992.961681401
Atomization free energy at 298.15 K (kcal/mol): -1826.6241057171