Molecule SMILES: CC(O)C(C)CCCO
Rotational constants A, B, C (GHz): 3.34019, 0.6196, 0.54886
Dipole moment mu (Debye): 0.1998
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 2070.7173
Zero-point vibrational energy (Hartree): 0.226133
Internal energy at 0 K (Hartree): -426.628002
Internal energy at 298.15 K (Hartree): -426.616112
Enthalpy at 298.15 K (Hartree): -426.615168
Free energy at 298.15 K (Hartree): -426.665803
Heat capacity at 298.15 K (cal/mol K): 42.73
Atomization energy at 0 K (kcal/mol): -2238.3697836481
Atomization energy at 298.15 K (kcal/mol): -2253.1269128011
Atomization enthalpy at 298.15 K (kcal/mol): -2267.353796849
Atomization free energy at 298.15 K (kcal/mol): -2072.4664441921