Molecule SMILES: OC(C#C)C1=NCCN1
Rotational constants A, B, C (GHz): 3.25848, 1.17175, 0.90337
Dipole moment mu (Debye): 1.8924
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1265.7917
Zero-point vibrational energy (Hartree): 0.136049
Internal energy at 0 K (Hartree): -417.973374
Internal energy at 298.15 K (Hartree): -417.96453
Enthalpy at 298.15 K (Hartree): -417.963586
Free energy at 298.15 K (Hartree): -418.007402
Heat capacity at 298.15 K (cal/mol K): 32.532
Atomization energy at 0 K (kcal/mol): -1668.080191813
Atomization energy at 298.15 K (kcal/mol): -1677.6396639191
Atomization enthalpy at 298.15 K (kcal/mol): -1687.122579927
Atomization free energy at 298.15 K (kcal/mol): -1552.932917822