Molecule SMILES: OC12C3C4C3C1(O)C24O
Rotational constants A, B, C (GHz): 1.99375, 1.88439, 1.80593
Dipole moment mu (Debye): 2.8741
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 900.9526
Zero-point vibrational energy (Hartree): 0.109674
Internal energy at 0 K (Hartree): -457.622914
Internal energy at 298.15 K (Hartree): -457.614919
Enthalpy at 298.15 K (Hartree): -457.613974
Free energy at 298.15 K (Hartree): -457.654912
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1472.7052646631
Atomization energy at 298.15 K (kcal/mol): -1481.020386422
Atomization enthalpy at 298.15 K (kcal/mol): -1489.316682911
Atomization free energy at 298.15 K (kcal/mol): -1369.7592756681