Molecule SMILES: CC1OC(=O)C11CC1O
Rotational constants A, B, C (GHz): 2.15453, 1.55847, 1.12262
Dipole moment mu (Debye): 4.7744
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1121.6341
Zero-point vibrational energy (Hartree): 0.134362
Internal energy at 0 K (Hartree): -458.973671
Internal energy at 298.15 K (Hartree): -458.96491
Enthalpy at 298.15 K (Hartree): -458.963966
Free energy at 298.15 K (Hartree): -459.00717
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1692.4658190621
Atomization energy at 298.15 K (kcal/mol): -1702.077374415
Atomization enthalpy at 298.15 K (kcal/mol): -1711.560290423
Atomization free energy at 298.15 K (kcal/mol): -1577.090759304