Molecule SMILES: CC1CC11OCC1C=O
Rotational constants A, B, C (GHz): 2.44832, 1.25096, 1.03813
Dipole moment mu (Debye): 1.314
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1235.2921
Zero-point vibrational energy (Hartree): 0.15697
Internal energy at 0 K (Hartree): -422.999651
Internal energy at 298.15 K (Hartree): -422.990438
Enthalpy at 298.15 K (Hartree): -422.989494
Free energy at 298.15 K (Hartree): -423.034616
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1845.101735731
Atomization energy at 298.15 K (kcal/mol): -1856.207390013
Atomization enthalpy at 298.15 K (kcal/mol): -1866.876298031
Atomization free energy at 298.15 K (kcal/mol): -1717.5316660671