Molecule SMILES: CC(O)C1CC(C)C1=O
Rotational constants A, B, C (GHz): 2.87305, 1.12233, 1.03207
Dipole moment mu (Debye): 2.339
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1298.0773
Zero-point vibrational energy (Hartree): 0.180478
Internal energy at 0 K (Hartree): -424.244962
Internal energy at 298.15 K (Hartree): -424.235023
Enthalpy at 298.15 K (Hartree): -424.234079
Free energy at 298.15 K (Hartree): -424.279997
Heat capacity at 298.15 K (cal/mol K): 36.7
Atomization energy at 0 K (kcal/mol): -1998.6939761161
Atomization energy at 298.15 K (kcal/mol): -2011.1211643521
Atomization enthalpy at 298.15 K (kcal/mol): -2022.97606438
Atomization free energy at 298.15 K (kcal/mol): -1857.7968703101