Molecule SMILES: CC(=O)CC(=O)CCO
Rotational constants A, B, C (GHz): 3.03713, 0.79932, 0.71089
Dipole moment mu (Debye): 1.4903
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1625.9592
Zero-point vibrational energy (Hartree): 0.155082
Internal energy at 0 K (Hartree): -460.197619
Internal energy at 298.15 K (Hartree): -460.186871
Enthalpy at 298.15 K (Hartree): -460.185927
Free energy at 298.15 K (Hartree): -460.235435
Heat capacity at 298.15 K (cal/mol K): 36.568
Atomization energy at 0 K (kcal/mol): -1832.6525846801
Atomization energy at 298.15 K (kcal/mol): -1842.794385138
Atomization enthalpy at 298.15 K (kcal/mol): -1853.463293156
Atomization free energy at 298.15 K (kcal/mol): -1706.615519503