Molecule SMILES: COCC(=O)CCC#C
Rotational constants A, B, C (GHz): 6.34722, 0.56147, 0.52259
Dipole moment mu (Debye): 3.3254
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 2065.8949
Zero-point vibrational energy (Hartree): 0.154423
Internal energy at 0 K (Hartree): -422.994491
Internal energy at 298.15 K (Hartree): -422.983592
Enthalpy at 298.15 K (Hartree): -422.982648
Free energy at 298.15 K (Hartree): -423.033131
Heat capacity at 298.15 K (cal/mol K): 36.742
Atomization energy at 0 K (kcal/mol): -1841.863789291
Atomization energy at 298.15 K (kcal/mol): -1851.911463399
Atomization enthalpy at 298.15 K (kcal/mol): -1862.580371417
Atomization free energy at 298.15 K (kcal/mol): -1716.5998152021