Molecule SMILES: CCC(C)C(O)CC=O
Rotational constants A, B, C (GHz): 3.62304, 0.73126, 0.64493
Dipole moment mu (Debye): 3.0139
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1781.761
Zero-point vibrational energy (Hartree): 0.201982
Internal energy at 0 K (Hartree): -425.442574
Internal energy at 298.15 K (Hartree): -425.431216
Enthalpy at 298.15 K (Hartree): -425.430272
Free energy at 298.15 K (Hartree): -425.4798
Heat capacity at 298.15 K (cal/mol K): 40.333
Atomization energy at 0 K (kcal/mol): -2122.3546647101
Atomization energy at 298.15 K (kcal/mol): -2135.6685231631
Atomization enthalpy at 298.15 K (kcal/mol): -2148.709415201
Atomization free energy at 298.15 K (kcal/mol): -1969.4614693511