Molecule SMILES: OC1CC11OCC1C=O
Rotational constants A, B, C (GHz): 2.6524, 1.26453, 1.14445
Dipole moment mu (Debye): 3.0427
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1133.0634
Zero-point vibrational energy (Hartree): 0.13353
Internal energy at 0 K (Hartree): -458.919752
Internal energy at 298.15 K (Hartree): -458.911031
Enthalpy at 298.15 K (Hartree): -458.910087
Free energy at 298.15 K (Hartree): -458.953932
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1658.6311612911
Atomization energy at 298.15 K (kcal/mol): -1668.267817004
Atomization enthalpy at 298.15 K (kcal/mol): -1677.750733012
Atomization free energy at 298.15 K (kcal/mol): -1543.6834351621