Molecule SMILES: COCC#CCCO
Rotational constants A, B, C (GHz): 9.1594, 0.55392, 0.53954
Dipole moment mu (Debye): 1.6507
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 2036.3141
Zero-point vibrational energy (Hartree): 0.150901
Internal energy at 0 K (Hartree): -384.889818
Internal energy at 298.15 K (Hartree): -384.879622
Enthalpy at 298.15 K (Hartree): -384.878677
Free energy at 298.15 K (Hartree): -384.927258
Heat capacity at 298.15 K (cal/mol K): 33.515
Atomization energy at 0 K (kcal/mol): -1680.028590682
Atomization energy at 298.15 K (kcal/mol): -1689.628223364
Atomization enthalpy at 298.15 K (kcal/mol): -1699.704135377
Atomization free energy at 298.15 K (kcal/mol): -1563.138724198