Molecule SMILES: COCC(O)CCO
Rotational constants A, B, C (GHz): 3.24831, 0.93435, 0.76119
Dipole moment mu (Debye): 0.8363
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1501.6881
Zero-point vibrational energy (Hartree): 0.174242
Internal energy at 0 K (Hartree): -423.253592
Internal energy at 298.15 K (Hartree): -423.243235
Enthalpy at 298.15 K (Hartree): -423.242291
Free energy at 298.15 K (Hartree): -423.289611
Heat capacity at 298.15 K (cal/mol K): 35.519
Atomization energy at 0 K (kcal/mol): -1771.2815769711
Atomization energy at 298.15 K (kcal/mol): -1782.5566586831
Atomization enthalpy at 298.15 K (kcal/mol): -1793.8191902151
Atomization free energy at 298.15 K (kcal/mol): -1639.873034754