Molecule SMILES: CC(=O)C12CC1(O)CC2
Rotational constants A, B, C (GHz): 2.48279, 1.56201, 1.21471
Dipole moment mu (Debye): 2.7691
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1094.7464
Zero-point vibrational energy (Hartree): 0.157478
Internal energy at 0 K (Hartree): -423.024487
Internal energy at 298.15 K (Hartree): -423.015549
Enthalpy at 298.15 K (Hartree): -423.014605
Free energy at 298.15 K (Hartree): -423.058134
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1860.6865492551
Atomization energy at 298.15 K (kcal/mol): -1871.9647685121
Atomization enthalpy at 298.15 K (kcal/mol): -1882.63367653
Atomization free energy at 298.15 K (kcal/mol): -1732.2894227291