Molecule SMILES: C#CC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.81894, 1.24236, 0.99805
Dipole moment mu (Debye): 6.2655
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1075.6364
Zero-point vibrational energy (Hartree): 0.082363
Internal energy at 0 K (Hartree): -414.680262
Internal energy at 298.15 K (Hartree): -414.672036
Enthalpy at 298.15 K (Hartree): -414.671092
Free energy at 298.15 K (Hartree): -414.713641
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1252.007211818
Atomization energy at 298.15 K (kcal/mol): -1257.510465748
Atomization enthalpy at 298.15 K (kcal/mol): -1264.02902924
Atomization free energy at 298.15 K (kcal/mol): -1172.065702763