Molecule SMILES: CC(O)C(C)(C)C(C)=O
Rotational constants A, B, C (GHz): 2.03967, 1.3315, 1.17577
Dipole moment mu (Debye): 3.4786
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1250.7339
Zero-point vibrational energy (Hartree): 0.201356
Internal energy at 0 K (Hartree): -425.453015
Internal energy at 298.15 K (Hartree): -425.441652
Enthalpy at 298.15 K (Hartree): -425.440707
Free energy at 298.15 K (Hartree): -425.489046
Heat capacity at 298.15 K (cal/mol K): 42.144
Atomization energy at 0 K (kcal/mol): -2128.9064861791
Atomization energy at 298.15 K (kcal/mol): -2142.217207087
Atomization enthalpy at 298.15 K (kcal/mol): -2155.257471616
Atomization free energy at 298.15 K (kcal/mol): -1975.263417565