Molecule SMILES: CCCC(C)(O)C(C)=O
Rotational constants A, B, C (GHz): 2.61853, 0.92732, 0.86295
Dipole moment mu (Debye): 1.9021
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1529.0056
Zero-point vibrational energy (Hartree): 0.201233
Internal energy at 0 K (Hartree): -425.457526
Internal energy at 298.15 K (Hartree): -425.445969
Enthalpy at 298.15 K (Hartree): -425.445024
Free energy at 298.15 K (Hartree): -425.494661
Heat capacity at 298.15 K (cal/mol K): 41.634
Atomization energy at 0 K (kcal/mol): -2131.737179278
Atomization energy at 298.15 K (kcal/mol): -2144.9261634401
Atomization enthalpy at 298.15 K (kcal/mol): -2157.966427969
Atomization free energy at 298.15 K (kcal/mol): -1978.7868806001