Molecule SMILES: OC1COC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.21372, 1.20651, 1.03452
Dipole moment mu (Debye): 4.1999
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1161.7554
Zero-point vibrational energy (Hartree): 0.133341
Internal energy at 0 K (Hartree): -458.944268
Internal energy at 298.15 K (Hartree): -458.935706
Enthalpy at 298.15 K (Hartree): -458.934762
Free energy at 298.15 K (Hartree): -458.978256
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1674.0151719351
Atomization energy at 298.15 K (kcal/mol): -1683.751601579
Atomization enthalpy at 298.15 K (kcal/mol): -1693.234517587
Atomization free energy at 298.15 K (kcal/mol): -1558.946964078