Molecule SMILES: OC(C#C)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.27722, 1.22516, 1.02064
Dipole moment mu (Debye): 1.9645
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1121.8797
Zero-point vibrational energy (Hartree): 0.088302
Internal energy at 0 K (Hartree): -452.69303
Internal energy at 298.15 K (Hartree): -452.685044
Enthalpy at 298.15 K (Hartree): -452.6841
Free energy at 298.15 K (Hartree): -452.726471
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1356.1711957821
Atomization energy at 298.15 K (kcal/mol): -1362.7142321251
Atomization enthalpy at 298.15 K (kcal/mol): -1369.8251641131
Atomization free energy at 298.15 K (kcal/mol): -1267.14147388