Molecule SMILES: CC(=O)C12CC1(C)CC2
Rotational constants A, B, C (GHz): 2.41743, 1.47567, 1.15788
Dipole moment mu (Debye): 2.6651
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1172.2307
Zero-point vibrational energy (Hartree): 0.180982
Internal energy at 0 K (Hartree): -387.099546
Internal energy at 298.15 K (Hartree): -387.090148
Enthalpy at 298.15 K (Hartree): -387.089204
Free energy at 298.15 K (Hartree): -387.133608
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -2044.119980135
Atomization energy at 298.15 K (kcal/mol): -2056.887278249
Atomization enthalpy at 298.15 K (kcal/mol): -2068.742178277
Atomization free energy at 298.15 K (kcal/mol): -1902.868331744