Molecule SMILES: OC1CC11CC2C(O)C12
Rotational constants A, B, C (GHz): 2.7235, 1.46799, 1.23095
Dipole moment mu (Debye): 2.6646
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1076.3024
Zero-point vibrational energy (Hartree): 0.158482
Internal energy at 0 K (Hartree): -422.963612
Internal energy at 298.15 K (Hartree): -422.955131
Enthalpy at 298.15 K (Hartree): -422.954187
Free energy at 298.15 K (Hartree): -422.996468
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -1822.4869388801
Atomization energy at 298.15 K (kcal/mol): -1834.0519297501
Atomization enthalpy at 298.15 K (kcal/mol): -1844.720837768
Atomization free energy at 298.15 K (kcal/mol): -1693.593452735