Molecule SMILES: CCC(CC)C(=O)CO
Rotational constants A, B, C (GHz): 1.93939, 1.04684, 0.80243
Dipole moment mu (Debye): 3.0212
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1564.8693
Zero-point vibrational energy (Hartree): 0.20285
Internal energy at 0 K (Hartree): -425.453817
Internal energy at 298.15 K (Hartree): -425.44257
Enthalpy at 298.15 K (Hartree): -425.441625
Free energy at 298.15 K (Hartree): -425.491219
Heat capacity at 298.15 K (cal/mol K): 39.809
Atomization energy at 0 K (kcal/mol): -2129.4097483971
Atomization energy at 298.15 K (kcal/mol): -2142.7932603491
Atomization enthalpy at 298.15 K (kcal/mol): -2155.833524878
Atomization free energy at 298.15 K (kcal/mol): -1976.6269946221