Molecule SMILES: C#CCOCC#CC=O
Rotational constants A, B, C (GHz): 7.68602, 0.46421, 0.44018
Dipole moment mu (Debye): 3.5625
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 2299.9492
Zero-point vibrational energy (Hartree): 0.107854
Internal energy at 0 K (Hartree): -420.542182
Internal energy at 298.15 K (Hartree): -420.532055
Enthalpy at 298.15 K (Hartree): -420.53111
Free energy at 298.15 K (Hartree): -420.579244
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1558.7210608381
Atomization energy at 298.15 K (kcal/mol): -1565.698960918
Atomization enthalpy at 298.15 K (kcal/mol): -1573.995257407
Atomization free energy at 298.15 K (kcal/mol): -1459.2088010911