Molecule SMILES: OCC1CC11CC(=O)O1
Rotational constants A, B, C (GHz): 3.03345, 1.12092, 0.93824
Dipole moment mu (Debye): 4.1757
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1250.3122
Zero-point vibrational energy (Hartree): 0.134787
Internal energy at 0 K (Hartree): -458.965066
Internal energy at 298.15 K (Hartree): -458.956548
Enthalpy at 298.15 K (Hartree): -458.955603
Free energy at 298.15 K (Hartree): -458.998651
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1687.0661041171
Atomization energy at 298.15 K (kcal/mol): -1696.830144157
Atomization enthalpy at 298.15 K (kcal/mol): -1706.312432656
Atomization free energy at 298.15 K (kcal/mol): -1571.7450101331