Molecule SMILES: OC12CC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.36059, 2.34166, 1.98324
Dipole moment mu (Debye): 1.3554
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 712.5223
Zero-point vibrational energy (Hartree): 0.132118
Internal energy at 0 K (Hartree): -346.550598
Internal energy at 298.15 K (Hartree): -346.544775
Enthalpy at 298.15 K (Hartree): -346.543831
Free energy at 298.15 K (Hartree): -346.579945
Heat capacity at 298.15 K (cal/mol K): 25.034
Atomization energy at 0 K (kcal/mol): -1604.183460379
Atomization energy at 298.15 K (kcal/mol): -1614.7507119391
Atomization enthalpy at 298.15 K (kcal/mol): -1623.641259451
Atomization free energy at 298.15 K (kcal/mol): -1495.842149002