Molecule SMILES: CCC(OC)(C=O)C#C
Rotational constants A, B, C (GHz): 1.60802, 1.53747, 1.23579
Dipole moment mu (Debye): 1.3612
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1197.7344
Zero-point vibrational energy (Hartree): 0.153883
Internal energy at 0 K (Hartree): -422.983603
Internal energy at 298.15 K (Hartree): -422.972821
Enthalpy at 298.15 K (Hartree): -422.971877
Free energy at 298.15 K (Hartree): -423.019442
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -1835.0314712991
Atomization energy at 298.15 K (kcal/mol): -1845.15256396
Atomization enthalpy at 298.15 K (kcal/mol): -1855.821471978
Atomization free energy at 298.15 K (kcal/mol): -1708.0098445011