Molecule SMILES: C(C#CC(=O)C(=O)N)O
Rotational constants A, B, C (GHz): 4.23778, 0.69811, 0.60162
Dipole moment mu (Debye): 1.3155
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1734.5165
Zero-point vibrational energy (Hartree): 0.098116
Internal energy at 0 K (Hartree): -473.823569
Internal energy at 298.15 K (Hartree): -473.81361
Enthalpy at 298.15 K (Hartree): -473.812666
Free energy at 298.15 K (Hartree): -473.860263
Heat capacity at 298.15 K (cal/mol K): 33.317
Atomization energy at 0 K (kcal/mol): -1450.0139117141
Atomization energy at 298.15 K (kcal/mol): -1456.207425544
Atomization enthalpy at 298.15 K (kcal/mol): -1463.911353537
Atomization free energy at 298.15 K (kcal/mol): -1356.39207895