Molecule SMILES: CCOCCC=O
Rotational constants A, B, C (GHz): 14.53074, 0.83785, 0.82172
Dipole moment mu (Debye): 2.9148
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1367.0336
Zero-point vibrational energy (Hartree): 0.145428
Internal energy at 0 K (Hartree): -346.857432
Internal energy at 298.15 K (Hartree): -346.848635
Enthalpy at 298.15 K (Hartree): -346.847691
Free energy at 298.15 K (Hartree): -346.891883
Heat capacity at 298.15 K (cal/mol K): 28.869
Atomization energy at 0 K (kcal/mol): -1563.5541351561
Atomization energy at 298.15 K (kcal/mol): -1573.142472676
Atomization enthalpy at 298.15 K (kcal/mol): -1582.626643702
Atomization free energy at 298.15 K (kcal/mol): -1453.915762676