Molecule SMILES: CCO
Rotational constants A, B, C (GHz): 35.09545, 9.3686, 8.1497
Dipole moment mu (Debye): 1.4131
Isotropic polarizability alpha (Bohr^3): 27.87
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 193.1659
Zero-point vibrational energy (Hartree): 0.079754
Internal energy at 0 K (Hartree): -154.972731
Internal energy at 298.15 K (Hartree): -154.968412
Enthalpy at 298.15 K (Hartree): -154.967467
Free energy at 298.15 K (Hartree): -154.998148
Heat capacity at 298.15 K (cal/mol K): 13.546
Atomization energy at 0 K (kcal/mol): -761.14959173
Atomization energy at 298.15 K (kcal/mol): -766.437610073
Atomization enthalpy at 298.15 K (kcal/mol): -771.179695586
Atomization free energy at 298.15 K (kcal/mol): -709.34872378