Molecule SMILES: CCC(C)C(=O)CCO
Rotational constants A, B, C (GHz): 3.62356, 0.655, 0.64311
Dipole moment mu (Debye): 1.0506
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1889.001
Zero-point vibrational energy (Hartree): 0.202315
Internal energy at 0 K (Hartree): -425.449915
Internal energy at 298.15 K (Hartree): -425.438264
Enthalpy at 298.15 K (Hartree): -425.43732
Free energy at 298.15 K (Hartree): -425.488607
Heat capacity at 298.15 K (cal/mol K): 40.401
Atomization energy at 0 K (kcal/mol): -2126.961208279
Atomization energy at 298.15 K (kcal/mol): -2140.0912065951
Atomization enthalpy at 298.15 K (kcal/mol): -2153.132098633
Atomization free energy at 298.15 K (kcal/mol): -1974.9879411141