Molecule SMILES: CCC(C#C)C(=O)OC
Rotational constants A, B, C (GHz): 2.55408, 1.05275, 0.84099
Dipole moment mu (Debye): 1.4337
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1444.8254
Zero-point vibrational energy (Hartree): 0.155661
Internal energy at 0 K (Hartree): -423.028853
Internal energy at 298.15 K (Hartree): -423.018133
Enthalpy at 298.15 K (Hartree): -423.017189
Free energy at 298.15 K (Hartree): -423.065852
Heat capacity at 298.15 K (cal/mol K): 36.989
Atomization energy at 0 K (kcal/mol): -1863.4262535491
Atomization energy at 298.15 K (kcal/mol): -1873.5862517681
Atomization enthalpy at 298.15 K (kcal/mol): -1884.255159786
Atomization free energy at 298.15 K (kcal/mol): -1737.1325371911