Molecule SMILES: CCC12C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.3251, 1.61109, 1.39613
Dipole moment mu (Debye): 1.7805
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 995.1246
Zero-point vibrational energy (Hartree): 0.159818
Internal energy at 0 K (Hartree): -385.811765
Internal energy at 298.15 K (Hartree): -385.804455
Enthalpy at 298.15 K (Hartree): -385.80351
Free energy at 298.15 K (Hartree): -385.843624
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1863.87743252
Atomization energy at 298.15 K (kcal/mol): -1876.1778639381
Atomization enthalpy at 298.15 K (kcal/mol): -1886.846144447
Atomization free energy at 298.15 K (kcal/mol): -1734.6143435741