Molecule SMILES: CCC12CC(CO1)C2C
Rotational constants A, B, C (GHz): 2.5506, 1.42158, 1.24631
Dipole moment mu (Debye): 1.3842
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1175.1845
Zero-point vibrational energy (Hartree): 0.206325
Internal energy at 0 K (Hartree): -388.285423
Internal energy at 298.15 K (Hartree): -388.276476
Enthalpy at 298.15 K (Hartree): -388.275532
Free energy at 298.15 K (Hartree): -388.31867
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -2160.416850614
Atomization energy at 298.15 K (kcal/mol): -2175.2442607751
Atomization enthalpy at 298.15 K (kcal/mol): -2188.285152813
Atomization free energy at 298.15 K (kcal/mol): -2005.2828206161