Molecule SMILES: OC1C2C=CCC(O)C12
Rotational constants A, B, C (GHz): 2.22834, 1.80001, 1.4073
Dipole moment mu (Debye): 2.2584
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1004.568
Zero-point vibrational energy (Hartree): 0.160836
Internal energy at 0 K (Hartree): -423.018319
Internal energy at 298.15 K (Hartree): -423.010274
Enthalpy at 298.15 K (Hartree): -423.00933
Free energy at 298.15 K (Hartree): -423.050813
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1856.8160737431
Atomization energy at 298.15 K (kcal/mol): -1868.654658537
Atomization enthalpy at 298.15 K (kcal/mol): -1879.323566555
Atomization free energy at 298.15 K (kcal/mol): -1727.69542934