Molecule SMILES: C1C2CC3C4COC13C24
Rotational constants A, B, C (GHz): 3.37279, 1.98021, 1.66497
Dipole moment mu (Debye): 1.4643
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 869.9351
Zero-point vibrational energy (Hartree): 0.163216
Internal energy at 0 K (Hartree): -385.8351
Internal energy at 298.15 K (Hartree): -385.829213
Enthalpy at 298.15 K (Hartree): -385.828269
Free energy at 298.15 K (Hartree): -385.864854
Heat capacity at 298.15 K (cal/mol K): 26.385
Atomization energy at 0 K (kcal/mol): -1878.5203550351
Atomization energy at 298.15 K (kcal/mol): -1891.7137317601
Atomization enthalpy at 298.15 K (kcal/mol): -1902.382639778
Atomization free energy at 298.15 K (kcal/mol): -1747.9363596441