Molecule SMILES: O=COC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.29263, 1.08, 1.06673
Dipole moment mu (Debye): 3.8586
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1120.326
Zero-point vibrational energy (Hartree): 0.111161
Internal energy at 0 K (Hartree): -420.524086
Internal energy at 298.15 K (Hartree): -420.517004
Enthalpy at 298.15 K (Hartree): -420.516059
Free energy at 298.15 K (Hartree): -420.5562
Heat capacity at 298.15 K (cal/mol K): 27.002
Atomization energy at 0 K (kcal/mol): -1547.3656579741
Atomization energy at 298.15 K (kcal/mol): -1556.254322959
Atomization enthalpy at 298.15 K (kcal/mol): -1564.550619448
Atomization free energy at 298.15 K (kcal/mol): -1444.748483695