Molecule SMILES: CC(=O)OCCCC#C
Rotational constants A, B, C (GHz): 6.56653, 0.52538, 0.49237
Dipole moment mu (Debye): 1.4681
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 2157.0801
Zero-point vibrational energy (Hartree): 0.155543
Internal energy at 0 K (Hartree): -423.035678
Internal energy at 298.15 K (Hartree): -423.024904
Enthalpy at 298.15 K (Hartree): -423.02396
Free energy at 298.15 K (Hartree): -423.073695
Heat capacity at 298.15 K (cal/mol K): 36.502
Atomization energy at 0 K (kcal/mol): -1867.7090024741
Atomization energy at 298.15 K (kcal/mol): -1877.835115207
Atomization enthalpy at 298.15 K (kcal/mol): -1888.504023225
Atomization free energy at 298.15 K (kcal/mol): -1742.054090278