Molecule SMILES: CC(O)CC#CCO
Rotational constants A, B, C (GHz): 6.10889, 0.69735, 0.65874
Dipole moment mu (Debye): 1.2913
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1706.0184
Zero-point vibrational energy (Hartree): 0.150538
Internal energy at 0 K (Hartree): -384.901756
Internal energy at 298.15 K (Hartree): -384.891557
Enthalpy at 298.15 K (Hartree): -384.890613
Free energy at 298.15 K (Hartree): -384.938657
Heat capacity at 298.15 K (cal/mol K): 34.786
Atomization energy at 0 K (kcal/mol): -1687.519793124
Atomization energy at 298.15 K (kcal/mol): -1697.117543279
Atomization enthalpy at 298.15 K (kcal/mol): -1707.194082801
Atomization free energy at 298.15 K (kcal/mol): -1570.291699289