Molecule SMILES: CCCCC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.08635, 0.61918, 0.55863
Dipole moment mu (Debye): 2.9725
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 2051.7564
Zero-point vibrational energy (Hartree): 0.202502
Internal energy at 0 K (Hartree): -425.460124
Internal energy at 298.15 K (Hartree): -425.448853
Enthalpy at 298.15 K (Hartree): -425.447909
Free energy at 298.15 K (Hartree): -425.497903
Heat capacity at 298.15 K (cal/mol K): 39.852
Atomization energy at 0 K (kcal/mol): -2133.3674476601
Atomization energy at 298.15 K (kcal/mol): -2146.7358993961
Atomization enthalpy at 298.15 K (kcal/mol): -2159.776791434
Atomization free energy at 298.15 K (kcal/mol): -1980.8212647781