Molecule SMILES: CCCC(C)C(O)C=O
Rotational constants A, B, C (GHz): 3.24907, 0.74819, 0.64796
Dipole moment mu (Debye): 2.2751
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1788.221
Zero-point vibrational energy (Hartree): 0.202627
Internal energy at 0 K (Hartree): -425.44499
Internal energy at 298.15 K (Hartree): -425.43387
Enthalpy at 298.15 K (Hartree): -425.432925
Free energy at 298.15 K (Hartree): -425.482141
Heat capacity at 298.15 K (cal/mol K): 39.682
Atomization energy at 0 K (kcal/mol): -2123.8707264541
Atomization energy at 298.15 K (kcal/mol): -2137.3339320491
Atomization enthalpy at 298.15 K (kcal/mol): -2150.3741965781
Atomization free energy at 298.15 K (kcal/mol): -1970.9304679201