Molecule SMILES: C#CC(=O)NCC(=O)N
Rotational constants A, B, C (GHz): 4.06304, 0.79008, 0.66416
Dipole moment mu (Debye): 3.4775
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1576.3451
Zero-point vibrational energy (Hartree): 0.110169
Internal energy at 0 K (Hartree): -453.971666
Internal energy at 298.15 K (Hartree): -453.961679
Enthalpy at 298.15 K (Hartree): -453.960735
Free energy at 298.15 K (Hartree): -454.008584
Heat capacity at 298.15 K (cal/mol K): 34.13
Atomization energy at 0 K (kcal/mol): -1530.675173592
Atomization energy at 298.15 K (kcal/mol): -1537.739669914
Atomization enthalpy at 298.15 K (kcal/mol): -1546.036593912
Atomization free energy at 298.15 K (kcal/mol): -1430.456338711