Molecule SMILES: CC1C2CC(CO)CC12
Rotational constants A, B, C (GHz): 3.03832, 1.01484, 0.99204
Dipole moment mu (Debye): 1.1959
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1353.9625
Zero-point vibrational energy (Hartree): 0.207015
Internal energy at 0 K (Hartree): -388.286504
Internal energy at 298.15 K (Hartree): -388.277282
Enthalpy at 298.15 K (Hartree): -388.276338
Free energy at 298.15 K (Hartree): -388.320668
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -2161.095187843
Atomization energy at 298.15 K (kcal/mol): -2175.7500330291
Atomization enthalpy at 298.15 K (kcal/mol): -2188.790925067
Atomization free energy at 298.15 K (kcal/mol): -2006.5365835981