Molecule SMILES: CC1OC2C(=O)CC12O
Rotational constants A, B, C (GHz): 2.36824, 1.53228, 1.26379
Dipole moment mu (Debye): 4.1004
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1057.9574
Zero-point vibrational energy (Hartree): 0.133304
Internal energy at 0 K (Hartree): -458.938825
Internal energy at 298.15 K (Hartree): -458.930233
Enthalpy at 298.15 K (Hartree): -458.929289
Free energy at 298.15 K (Hartree): -458.972049
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1670.5996404481
Atomization energy at 298.15 K (kcal/mol): -1680.3172448221
Atomization enthalpy at 298.15 K (kcal/mol): -1689.80016083
Atomization free energy at 298.15 K (kcal/mol): -1555.052015715