Molecule SMILES: CCC#CC(CO)OC
Rotational constants A, B, C (GHz): 2.70465, 0.72394, 0.61646
Dipole moment mu (Debye): 1.9938
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1905.8344
Zero-point vibrational energy (Hartree): 0.179344
Internal energy at 0 K (Hartree): -424.183115
Internal energy at 298.15 K (Hartree): -424.171758
Enthalpy at 298.15 K (Hartree): -424.170814
Free energy at 298.15 K (Hartree): -424.222657
Heat capacity at 298.15 K (cal/mol K): 38.71
Atomization energy at 0 K (kcal/mol): -1959.8844269931
Atomization energy at 298.15 K (kcal/mol): -1971.4218074671
Atomization enthalpy at 298.15 K (kcal/mol): -1983.2767074951
Atomization free energy at 298.15 K (kcal/mol): -1821.8155042501