Molecule SMILES: CC#CC(=O)NC(=N)C
Rotational constants A, B, C (GHz): 4.04956, 0.73919, 0.62993
Dipole moment mu (Debye): 1.9948
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1754.796
Zero-point vibrational energy (Hartree): 0.134111
Internal energy at 0 K (Hartree): -418.028682
Internal energy at 298.15 K (Hartree): -418.018395
Enthalpy at 298.15 K (Hartree): -418.017451
Free energy at 298.15 K (Hartree): -418.066123
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1702.786459585
Atomization energy at 298.15 K (kcal/mol): -1711.440436204
Atomization enthalpy at 298.15 K (kcal/mol): -1720.923352212
Atomization free energy at 298.15 K (kcal/mol): -1589.7808738111