Molecule SMILES: CN=C(C(=O)CC#C)N
Rotational constants A, B, C (GHz): 3.81698, 0.88282, 0.72393
Dipole moment mu (Debye): 2.6825
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1522.9659
Zero-point vibrational energy (Hartree): 0.132335
Internal energy at 0 K (Hartree): -417.996006
Internal energy at 298.15 K (Hartree): -417.985702
Enthalpy at 298.15 K (Hartree): -417.984758
Free energy at 298.15 K (Hartree): -418.032166
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -1682.281975501
Atomization energy at 298.15 K (kcal/mol): -1690.925284467
Atomization enthalpy at 298.15 K (kcal/mol): -1700.408200475
Atomization free energy at 298.15 K (kcal/mol): -1568.472550698