Molecule SMILES: CC(C)CCC(=O)CO
Rotational constants A, B, C (GHz): 4.33521, 0.59785, 0.54212
Dipole moment mu (Debye): 3.0161
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 2073.9737
Zero-point vibrational energy (Hartree): 0.202322
Internal energy at 0 K (Hartree): -425.455428
Internal energy at 298.15 K (Hartree): -425.444157
Enthalpy at 298.15 K (Hartree): -425.443213
Free energy at 298.15 K (Hartree): -425.493777
Heat capacity at 298.15 K (cal/mol K): 39.845
Atomization energy at 0 K (kcal/mol): -2130.4206653961
Atomization energy at 298.15 K (kcal/mol): -2143.7891171321
Atomization enthalpy at 298.15 K (kcal/mol): -2156.8300091701
Atomization free energy at 298.15 K (kcal/mol): -1978.2321626441