Molecule SMILES: CCC(O)CCO
Rotational constants A, B, C (GHz): 6.80381, 1.09962, 1.00367
Dipole moment mu (Debye): 0.2392
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1181.6462
Zero-point vibrational energy (Hartree): 0.169589
Internal energy at 0 K (Hartree): -348.053386
Internal energy at 298.15 K (Hartree): -348.044152
Enthalpy at 298.15 K (Hartree): -348.043208
Free energy at 298.15 K (Hartree): -348.087167
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1686.174413828
Atomization energy at 298.15 K (kcal/mol): -1697.265635403
Atomization enthalpy at 298.15 K (kcal/mol): -1707.935798439
Atomization free energy at 298.15 K (kcal/mol): -1562.7446485461