Molecule SMILES: OC(C#C)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.41445, 1.22168, 0.93697
Dipole moment mu (Debye): 1.3341
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1169.2196
Zero-point vibrational energy (Hartree): 0.101489
Internal energy at 0 K (Hartree): -432.820936
Internal energy at 298.15 K (Hartree): -432.812809
Enthalpy at 298.15 K (Hartree): -432.811864
Free energy at 298.15 K (Hartree): -432.85468
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1424.1624234411
Atomization energy at 298.15 K (kcal/mol): -1431.505533759
Atomization enthalpy at 298.15 K (kcal/mol): -1439.208834243
Atomization free energy at 298.15 K (kcal/mol): -1328.585272633