Molecule SMILES: CC1CC2(C)C(C=O)C12
Rotational constants A, B, C (GHz): 1.83716, 1.59851, 1.01225
Dipole moment mu (Debye): 3.5688
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1262.0049
Zero-point vibrational energy (Hartree): 0.181038
Internal energy at 0 K (Hartree): -387.078894
Internal energy at 298.15 K (Hartree): -387.069524
Enthalpy at 298.15 K (Hartree): -387.06858
Free energy at 298.15 K (Hartree): -387.112874
Heat capacity at 298.15 K (cal/mol K): 35.276
Atomization energy at 0 K (kcal/mol): -2031.1606642671
Atomization energy at 298.15 K (kcal/mol): -2043.9455326331
Atomization enthalpy at 298.15 K (kcal/mol): -2055.800432661
Atomization free energy at 298.15 K (kcal/mol): -1889.857560138