Molecule SMILES: O1C2C3C4C5C4C(C23)C15
Rotational constants A, B, C (GHz): 3.06615, 2.41849, 2.07583
Dipole moment mu (Debye): 1.4713
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 756.5362
Zero-point vibrational energy (Hartree): 0.140548
Internal energy at 0 K (Hartree): -384.655671
Internal energy at 298.15 K (Hartree): -384.650556
Enthalpy at 298.15 K (Hartree): -384.649612
Free energy at 298.15 K (Hartree): -384.684766
Heat capacity at 298.15 K (cal/mol K): 23.647
Atomization energy at 0 K (kcal/mol): -1766.269662588
Atomization energy at 298.15 K (kcal/mol): -1778.1703707731
Atomization enthalpy at 298.15 K (kcal/mol): -1787.653286781
Atomization free energy at 298.15 K (kcal/mol): -1648.643100538