Molecule SMILES: CCC(CC)(C(=O)C)O
Rotational constants A, B, C (GHz): 1.83446, 1.334, 1.11925
Dipole moment mu (Debye): 2.1935
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1309.5689
Zero-point vibrational energy (Hartree): 0.201274
Internal energy at 0 K (Hartree): -425.456666
Internal energy at 298.15 K (Hartree): -425.445095
Enthalpy at 298.15 K (Hartree): -425.444151
Free energy at 298.15 K (Hartree): -425.493332
Heat capacity at 298.15 K (cal/mol K): 41.767
Atomization energy at 0 K (kcal/mol): -2131.1975215381
Atomization energy at 298.15 K (kcal/mol): -2144.377720574
Atomization enthalpy at 298.15 K (kcal/mol): -2157.418612612
Atomization free energy at 298.15 K (kcal/mol): -1977.952921139