Molecule SMILES: CC1C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 5.84792, 1.44082, 1.40181
Dipole moment mu (Debye): 1.6441
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 945.4759
Zero-point vibrational energy (Hartree): 0.153994
Internal energy at 0 K (Hartree): -347.726747
Internal energy at 298.15 K (Hartree): -347.719674
Enthalpy at 298.15 K (Hartree): -347.71873
Free energy at 298.15 K (Hartree): -347.757589
Heat capacity at 298.15 K (cal/mol K): 28.188
Atomization energy at 0 K (kcal/mol): -1714.375923306
Atomization energy at 298.15 K (kcal/mol): -1725.9358941041
Atomization enthalpy at 298.15 K (kcal/mol): -1736.012433626
Atomization free energy at 298.15 K (kcal/mol): -1593.6017761121