Molecule SMILES: COC(=O)C#CC(=O)N
Rotational constants A, B, C (GHz): 4.99001, 0.60717, 0.59156
Dipole moment mu (Debye): 3.5983
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1846.1017
Zero-point vibrational energy (Hartree): 0.098468
Internal energy at 0 K (Hartree): -473.845641
Internal energy at 298.15 K (Hartree): -473.835595
Enthalpy at 298.15 K (Hartree): -473.834651
Free energy at 298.15 K (Hartree): -473.882835
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -1463.8642903621
Atomization energy at 298.15 K (kcal/mol): -1470.0032109091
Atomization enthalpy at 298.15 K (kcal/mol): -1477.707138902
Atomization free energy at 298.15 K (kcal/mol): -1370.5562120981