Molecule SMILES: CC1C(=O)C2OC12CO
Rotational constants A, B, C (GHz): 2.96588, 1.26663, 1.04779
Dipole moment mu (Debye): 2.1184
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1156.3791
Zero-point vibrational energy (Hartree): 0.133633
Internal energy at 0 K (Hartree): -458.933666
Internal energy at 298.15 K (Hartree): -458.924745
Enthalpy at 298.15 K (Hartree): -458.923801
Free energy at 298.15 K (Hartree): -458.967592
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1667.3623215171
Atomization energy at 298.15 K (kcal/mol): -1676.87347543
Atomization enthalpy at 298.15 K (kcal/mol): -1686.3563914381
Atomization free energy at 298.15 K (kcal/mol): -1552.255208102