Molecule SMILES: CC1OC2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.26234, 2.03068, 1.47115
Dipole moment mu (Debye): 1.1677
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 939.6073
Zero-point vibrational energy (Hartree): 0.136648
Internal energy at 0 K (Hartree): -458.988326
Internal energy at 298.15 K (Hartree): -458.980991
Enthalpy at 298.15 K (Hartree): -458.980047
Free energy at 298.15 K (Hartree): -459.020083
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1701.661963457
Atomization energy at 298.15 K (kcal/mol): -1712.168346644
Atomization enthalpy at 298.15 K (kcal/mol): -1721.651262652
Atomization free energy at 298.15 K (kcal/mol): -1585.1937830211