Molecule SMILES: OC1CC11COCC1=O
Rotational constants A, B, C (GHz): 2.5998, 1.47303, 1.10837
Dipole moment mu (Debye): 2.451
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1100.2967
Zero-point vibrational energy (Hartree): 0.135171
Internal energy at 0 K (Hartree): -458.96078
Internal energy at 298.15 K (Hartree): -458.952414
Enthalpy at 298.15 K (Hartree): -458.95147
Free energy at 298.15 K (Hartree): -458.99401
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1684.3766005431
Atomization energy at 298.15 K (kcal/mol): -1694.236021951
Atomization enthalpy at 298.15 K (kcal/mol): -1703.718937959
Atomization free energy at 298.15 K (kcal/mol): -1568.8327408641