Molecule SMILES: CCC(OCC=O)C#C
Rotational constants A, B, C (GHz): 2.0936, 0.94402, 0.67827
Dipole moment mu (Debye): 2.8434
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1636.8833
Zero-point vibrational energy (Hartree): 0.15415
Internal energy at 0 K (Hartree): -422.98982
Internal energy at 298.15 K (Hartree): -422.979066
Enthalpy at 298.15 K (Hartree): -422.978122
Free energy at 298.15 K (Hartree): -423.027083
Heat capacity at 298.15 K (cal/mol K): 36.9
Atomization energy at 0 K (kcal/mol): -1838.9326947521
Atomization energy at 298.15 K (kcal/mol): -1849.071357665
Atomization enthalpy at 298.15 K (kcal/mol): -1859.740265683
Atomization free energy at 298.15 K (kcal/mol): -1712.80464077