Molecule SMILES: CCC#CCOC(=O)C
Rotational constants A, B, C (GHz): 6.2809, 0.50439, 0.47294
Dipole moment mu (Debye): 2.2907
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 2321.7413
Zero-point vibrational energy (Hartree): 0.155827
Internal energy at 0 K (Hartree): -423.041646
Internal energy at 298.15 K (Hartree): -423.030623
Enthalpy at 298.15 K (Hartree): -423.029679
Free energy at 298.15 K (Hartree): -423.080999
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -1871.4539761861
Atomization energy at 298.15 K (kcal/mol): -1881.4238391781
Atomization enthalpy at 298.15 K (kcal/mol): -1892.092747196
Atomization free energy at 298.15 K (kcal/mol): -1746.6374160141