Molecule SMILES: C(CC=O)CC#CCO
Rotational constants A, B, C (GHz): 6.16597, 0.40268, 0.39381
Dipole moment mu (Debye): 2.5379
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 2652.9997
Zero-point vibrational energy (Hartree): 0.155906
Internal energy at 0 K (Hartree): -423.001499
Internal energy at 298.15 K (Hartree): -422.99051
Enthalpy at 298.15 K (Hartree): -422.989566
Free energy at 298.15 K (Hartree): -423.041275
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -1846.2613723631
Atomization energy at 298.15 K (kcal/mol): -1856.252570661
Atomization enthalpy at 298.15 K (kcal/mol): -1866.921478679
Atomization free energy at 298.15 K (kcal/mol): -1721.710248498