Molecule SMILES: CC(O)CCOCC#C
Rotational constants A, B, C (GHz): 5.82794, 0.51033, 0.48611
Dipole moment mu (Debye): 0.6604
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 2241.8706
Zero-point vibrational energy (Hartree): 0.178236
Internal energy at 0 K (Hartree): -424.178166
Internal energy at 298.15 K (Hartree): -424.166996
Enthalpy at 298.15 K (Hartree): -424.166052
Free energy at 298.15 K (Hartree): -424.215647
Heat capacity at 298.15 K (cal/mol K): 39.201
Atomization energy at 0 K (kcal/mol): -1956.778884952
Atomization energy at 298.15 K (kcal/mol): -1968.4336096091
Atomization enthalpy at 298.15 K (kcal/mol): -1980.288509637
Atomization free energy at 298.15 K (kcal/mol): -1817.4166661601