Molecule SMILES: CCCC(C=O)C(C)O
Rotational constants A, B, C (GHz): 2.38373, 0.88656, 0.74984
Dipole moment mu (Debye): 1.3288
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1655.0686
Zero-point vibrational energy (Hartree): 0.201878
Internal energy at 0 K (Hartree): -425.4428
Internal energy at 298.15 K (Hartree): -425.431271
Enthalpy at 298.15 K (Hartree): -425.430327
Free energy at 298.15 K (Hartree): -425.480937
Heat capacity at 298.15 K (cal/mol K): 40.426
Atomization energy at 0 K (kcal/mol): -2122.496481744
Atomization energy at 298.15 K (kcal/mol): -2135.703036158
Atomization enthalpy at 298.15 K (kcal/mol): -2148.743928196
Atomization free energy at 298.15 K (kcal/mol): -1970.174947084