Molecule SMILES: CC1CC11COCC1=O
Rotational constants A, B, C (GHz): 2.57771, 1.43834, 1.09343
Dipole moment mu (Debye): 2.3235
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1159.1973
Zero-point vibrational energy (Hartree): 0.158902
Internal energy at 0 K (Hartree): -423.039772
Internal energy at 298.15 K (Hartree): -423.031154
Enthalpy at 298.15 K (Hartree): -423.03021
Free energy at 298.15 K (Hartree): -423.0732
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1870.2780243201
Atomization energy at 298.15 K (kcal/mol): -1881.7570464571
Atomization enthalpy at 298.15 K (kcal/mol): -1892.4259544751
Atomization free energy at 298.15 K (kcal/mol): -1741.743473323