Molecule SMILES: OC(C#C)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.35777, 1.21412, 0.94864
Dipole moment mu (Debye): 3.6505
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1168.1456
Zero-point vibrational energy (Hartree): 0.100734
Internal energy at 0 K (Hartree): -432.815592
Internal energy at 298.15 K (Hartree): -432.807385
Enthalpy at 298.15 K (Hartree): -432.806441
Free energy at 298.15 K (Hartree): -432.849294
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1420.8090153451
Atomization energy at 298.15 K (kcal/mol): -1428.1019249431
Atomization enthalpy at 298.15 K (kcal/mol): -1435.805852936
Atomization free energy at 298.15 K (kcal/mol): -1325.2055091591