Molecule SMILES: CCC12COC1C=CC2
Rotational constants A, B, C (GHz): 2.63895, 1.49805, 1.17129
Dipole moment mu (Debye): 1.998
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1140.9028
Zero-point vibrational energy (Hartree): 0.18356
Internal energy at 0 K (Hartree): -387.088028
Internal energy at 298.15 K (Hartree): -387.079706
Enthalpy at 298.15 K (Hartree): -387.078762
Free energy at 298.15 K (Hartree): -387.120812
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -2036.8923314731
Atomization energy at 298.15 K (kcal/mol): -2050.334829271
Atomization enthalpy at 298.15 K (kcal/mol): -2062.189729299
Atomization free energy at 298.15 K (kcal/mol): -1894.83872658