Molecule SMILES: CC12C3CC(=O)C1OC23
Rotational constants A, B, C (GHz): 2.81071, 1.54348, 1.4827
Dipole moment mu (Debye): 3.7311
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 978.9837
Zero-point vibrational energy (Hartree): 0.136208
Internal energy at 0 K (Hartree): -421.810359
Internal energy at 298.15 K (Hartree): -421.802981
Enthalpy at 298.15 K (Hartree): -421.802037
Free energy at 298.15 K (Hartree): -421.842108
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1726.6619220171
Atomization energy at 298.15 K (kcal/mol): -1737.1419498261
Atomization enthalpy at 298.15 K (kcal/mol): -1746.624865834
Atomization free energy at 298.15 K (kcal/mol): -1610.4447451811