Molecule SMILES: O1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 5.558, 3.72372, 3.55655
Dipole moment mu (Debye): 1.7358
Isotropic polarizability alpha (Bohr^3): 54.71
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 474.7499
Zero-point vibrational energy (Hartree): 0.103786
Internal energy at 0 K (Hartree): -307.226474
Internal energy at 298.15 K (Hartree): -307.22218
Enthalpy at 298.15 K (Hartree): -307.221236
Free energy at 298.15 K (Hartree): -307.25417
Heat capacity at 298.15 K (cal/mol K): 18.311
Atomization energy at 0 K (kcal/mol): -1304.983404125
Atomization energy at 298.15 K (kcal/mol): -1313.843831205
Atomization enthalpy at 298.15 K (kcal/mol): -1320.956018211
Atomization free energy at 298.15 K (kcal/mol): -1218.104155566