Molecule SMILES: COCCC(=O)CCO
Rotational constants A, B, C (GHz): 6.88108, 0.49783, 0.47101
Dipole moment mu (Debye): 0.1602
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2304.4143
Zero-point vibrational energy (Hartree): 0.17863
Internal energy at 0 K (Hartree): -461.364579
Internal energy at 298.15 K (Hartree): -461.353185
Enthalpy at 298.15 K (Hartree): -461.352241
Free energy at 298.15 K (Hartree): -461.40318
Heat capacity at 298.15 K (cal/mol K): 38.057
Atomization energy at 0 K (kcal/mol): -1937.0788674061
Atomization energy at 298.15 K (kcal/mol): -1948.592402538
Atomization enthalpy at 298.15 K (kcal/mol): -1960.447302566
Atomization free energy at 298.15 K (kcal/mol): -1798.1634350221