Molecule SMILES: NC1=NC(C#C)C(=O)C1
Rotational constants A, B, C (GHz): 2.57819, 1.39263, 0.99852
Dipole moment mu (Debye): 3.8964
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1157.4164
Zero-point vibrational energy (Hartree): 0.111545
Internal energy at 0 K (Hartree): -416.805974
Internal energy at 298.15 K (Hartree): -416.797484
Enthalpy at 298.15 K (Hartree): -416.79654
Free energy at 298.15 K (Hartree): -416.839576
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1563.377805127
Atomization energy at 298.15 K (kcal/mol): -1571.382309931
Atomization enthalpy at 298.15 K (kcal/mol): -1579.679233929
Atomization free energy at 298.15 K (kcal/mol): -1461.334174074