Molecule SMILES: CC12CC(CO)(C1)C2
Rotational constants A, B, C (GHz): 4.95041, 1.2998, 1.2526
Dipole moment mu (Debye): 1.226
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1063.4004
Zero-point vibrational energy (Hartree): 0.176749
Internal energy at 0 K (Hartree): -348.959029
Internal energy at 298.15 K (Hartree): -348.95076
Enthalpy at 298.15 K (Hartree): -348.949816
Free energy at 298.15 K (Hartree): -348.991415
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1859.79234893
Atomization energy at 298.15 K (kcal/mol): -1872.3789244521
Atomization enthalpy at 298.15 K (kcal/mol): -1883.641455984
Atomization free energy at 298.15 K (kcal/mol): -1726.6161138601