Molecule SMILES: OC1C2C3C4C3C2(O)C14
Rotational constants A, B, C (GHz): 2.81162, 1.96659, 1.53327
Dipole moment mu (Debye): 1.9626
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 889.8484
Zero-point vibrational energy (Hartree): 0.136539
Internal energy at 0 K (Hartree): -421.742317
Internal energy at 298.15 K (Hartree): -421.735458
Enthalpy at 298.15 K (Hartree): -421.734514
Free energy at 298.15 K (Hartree): -421.773061
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1683.9649546391
Atomization energy at 298.15 K (kcal/mol): -1694.770659619
Atomization enthalpy at 298.15 K (kcal/mol): -1704.253575627
Atomization free energy at 298.15 K (kcal/mol): -1567.1171312581