Molecule SMILES: C1C=CC23OC4C2OC134
Rotational constants A, B, C (GHz): 3.10339, 2.06056, 1.74133
Dipole moment mu (Debye): 1.1165
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 813.8102
Zero-point vibrational energy (Hartree): 0.112667
Internal energy at 0 K (Hartree): -420.492217
Internal energy at 298.15 K (Hartree): -420.486164
Enthalpy at 298.15 K (Hartree): -420.48522
Free energy at 298.15 K (Hartree): -420.522291
Heat capacity at 298.15 K (cal/mol K): 25.402
Atomization energy at 0 K (kcal/mol): -1527.3675736531
Atomization energy at 298.15 K (kcal/mol): -1536.901945399
Atomization enthalpy at 298.15 K (kcal/mol): -1545.1988693971
Atomization free energy at 298.15 K (kcal/mol): -1423.470281014