Molecule SMILES: CC(C#C)C1=NON=N1
Rotational constants A, B, C (GHz): 3.21341, 1.23001, 0.99218
Dipole moment mu (Debye): 2.6548
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1157.0441
Zero-point vibrational energy (Hartree): 0.098754
Internal energy at 0 K (Hartree): -432.777185
Internal energy at 298.15 K (Hartree): -432.768941
Enthalpy at 298.15 K (Hartree): -432.767997
Free energy at 298.15 K (Hartree): -432.811045
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1396.708277182
Atomization energy at 298.15 K (kcal/mol): -1403.977968947
Atomization enthalpy at 298.15 K (kcal/mol): -1411.68189694
Atomization free energy at 298.15 K (kcal/mol): -1301.203917418