Molecule SMILES: OC12C=CC34OC(C13)C24
Rotational constants A, B, C (GHz): 3.26064, 2.03551, 1.48505
Dipole moment mu (Debye): 2.2398
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 848.2133
Zero-point vibrational energy (Hartree): 0.111596
Internal energy at 0 K (Hartree): -420.478398
Internal energy at 298.15 K (Hartree): -420.471998
Enthalpy at 298.15 K (Hartree): -420.471054
Free energy at 298.15 K (Hartree): -420.508605
Heat capacity at 298.15 K (cal/mol K): 27.254
Atomization energy at 0 K (kcal/mol): -1518.6960267821
Atomization energy at 298.15 K (kcal/mol): -1528.012652905
Atomization enthalpy at 298.15 K (kcal/mol): -1536.309576903
Atomization free energy at 298.15 K (kcal/mol): -1414.8821928401