Molecule SMILES: OC1C(O)C11CC=CC1
Rotational constants A, B, C (GHz): 2.96927, 1.20624, 1.19607
Dipole moment mu (Debye): 1.9062
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1144.831
Zero-point vibrational energy (Hartree): 0.159369
Internal energy at 0 K (Hartree): -423.009551
Internal energy at 298.15 K (Hartree): -423.001144
Enthalpy at 298.15 K (Hartree): -423.0002
Free energy at 298.15 K (Hartree): -423.042546
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1851.314074831
Atomization energy at 298.15 K (kcal/mol): -1862.925501367
Atomization enthalpy at 298.15 K (kcal/mol): -1873.594409385
Atomization free energy at 298.15 K (kcal/mol): -1722.507812437