Molecule SMILES: C(C#CC=O)NC(=O)N
Rotational constants A, B, C (GHz): 6.40501, 0.50895, 0.49073
Dipole moment mu (Debye): 5.0077
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 2101.69
Zero-point vibrational energy (Hartree): 0.110826
Internal energy at 0 K (Hartree): -453.955436
Internal energy at 298.15 K (Hartree): -453.945459
Enthalpy at 298.15 K (Hartree): -453.944515
Free energy at 298.15 K (Hartree): -453.99271
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1520.490702522
Atomization energy at 298.15 K (kcal/mol): -1527.5614739341
Atomization enthalpy at 298.15 K (kcal/mol): -1535.858397932
Atomization free energy at 298.15 K (kcal/mol): -1420.495260845