Molecule SMILES: O=CCC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.44819, 1.08665, 1.03585
Dipole moment mu (Debye): 2.6889
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1170.4014
Zero-point vibrational energy (Hartree): 0.134357
Internal energy at 0 K (Hartree): -384.583462
Internal energy at 298.15 K (Hartree): -384.575895
Enthalpy at 298.15 K (Hartree): -384.574951
Free energy at 298.15 K (Hartree): -384.616502
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1720.957865207
Atomization energy at 298.15 K (kcal/mol): -1731.3199213241
Atomization enthalpy at 298.15 K (kcal/mol): -1740.802837332
Atomization free energy at 298.15 K (kcal/mol): -1605.806826162