Molecule SMILES: CC12C3C4C1CC4C23O
Rotational constants A, B, C (GHz): 2.50469, 1.96792, 1.62532
Dipole moment mu (Debye): 1.2449
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 932.5765
Zero-point vibrational energy (Hartree): 0.159525
Internal energy at 0 K (Hartree): -385.818066
Internal energy at 298.15 K (Hartree): -385.81061
Enthalpy at 298.15 K (Hartree): -385.809665
Free energy at 298.15 K (Hartree): -385.849346
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1867.8313667291
Atomization energy at 298.15 K (kcal/mol): -1880.0401818331
Atomization enthalpy at 298.15 K (kcal/mol): -1890.708462342
Atomization free energy at 298.15 K (kcal/mol): -1738.2049500721