Molecule SMILES: C(=O)C#CC(=O)N
Rotational constants A, B, C (GHz): 9.39209, 1.08877, 1.00782
Dipole moment mu (Debye): 3.6824
Isotropic polarizability alpha (Bohr^3): 55.99
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1048.1109
Zero-point vibrational energy (Hartree): 0.064778
Internal energy at 0 K (Hartree): -359.314227
Internal energy at 298.15 K (Hartree): -359.306583
Enthalpy at 298.15 K (Hartree): -359.305638
Free energy at 298.15 K (Hartree): -359.347182
Heat capacity at 298.15 K (cal/mol K): 24.38
Atomization energy at 0 K (kcal/mol): -1075.111797209
Atomization energy at 298.15 K (kcal/mol): -1079.203155889
Atomization enthalpy at 298.15 K (kcal/mol): -1084.535727371
Atomization free energy at 298.15 K (kcal/mol): -1011.024930548