Molecule SMILES: C1C23CCC12C=CCO3
Rotational constants A, B, C (GHz): 2.78215, 1.81348, 1.52021
Dipole moment mu (Debye): 1.2826
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 955.4243
Zero-point vibrational energy (Hartree): 0.161171
Internal energy at 0 K (Hartree): -385.856014
Internal energy at 298.15 K (Hartree): -385.848833
Enthalpy at 298.15 K (Hartree): -385.847889
Free energy at 298.15 K (Hartree): -385.887279
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -1891.6440782611
Atomization energy at 298.15 K (kcal/mol): -1904.0254583401
Atomization enthalpy at 298.15 K (kcal/mol): -1914.694366358
Atomization free energy at 298.15 K (kcal/mol): -1762.0082489691