Molecule SMILES: OC12C3C4C5C4C1C5C23
Rotational constants A, B, C (GHz): 3.6365, 1.78216, 1.77908
Dipole moment mu (Debye): 1.3404
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 838.885
Zero-point vibrational energy (Hartree): 0.138088
Internal energy at 0 K (Hartree): -384.623523
Internal energy at 298.15 K (Hartree): -384.617546
Enthalpy at 298.15 K (Hartree): -384.616602
Free energy at 298.15 K (Hartree): -384.653369
Heat capacity at 298.15 K (cal/mol K): 26.45
Atomization energy at 0 K (kcal/mol): -1746.096503256
Atomization energy at 298.15 K (kcal/mol): -1757.4562986831
Atomization enthalpy at 298.15 K (kcal/mol): -1766.939214691
Atomization free energy at 298.15 K (kcal/mol): -1628.9412004651