Molecule SMILES: C1C(=O)C2(CO1)COC2
Rotational constants A, B, C (GHz): 2.76524, 1.51965, 1.17678
Dipole moment mu (Debye): 2.0547
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1053.6864
Zero-point vibrational energy (Hartree): 0.136154
Internal energy at 0 K (Hartree): -458.951523
Internal energy at 298.15 K (Hartree): -458.943662
Enthalpy at 298.15 K (Hartree): -458.942718
Free energy at 298.15 K (Hartree): -458.984621
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1678.5677497301
Atomization energy at 298.15 K (kcal/mol): -1688.744063183
Atomization enthalpy at 298.15 K (kcal/mol): -1698.226979191
Atomization free energy at 298.15 K (kcal/mol): -1562.941058863