Molecule SMILES: CC(O)CCO
Rotational constants A, B, C (GHz): 7.4215, 1.74761, 1.51679
Dipole moment mu (Debye): 0.18
Isotropic polarizability alpha (Bohr^3): 53.18
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 802.5075
Zero-point vibrational energy (Hartree): 0.141169
Internal energy at 0 K (Hartree): -308.764658
Internal energy at 298.15 K (Hartree): -308.756772
Enthalpy at 298.15 K (Hartree): -308.755828
Free energy at 298.15 K (Hartree): -308.796363
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1409.185666138
Atomization energy at 298.15 K (kcal/mol): -1418.456484104
Atomization enthalpy at 298.15 K (kcal/mol): -1427.348286634
Atomization free energy at 298.15 K (kcal/mol): -1306.951272349