Molecule SMILES: OC1C2C(C#C)N2C1=N
Rotational constants A, B, C (GHz): 2.16249, 1.66221, 1.58203
Dipole moment mu (Debye): 2.65
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 954.511
Zero-point vibrational energy (Hartree): 0.111605
Internal energy at 0 K (Hartree): -416.717211
Internal energy at 298.15 K (Hartree): -416.709239
Enthalpy at 298.15 K (Hartree): -416.708295
Free energy at 298.15 K (Hartree): -416.749546
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1507.6782237601
Atomization energy at 298.15 K (kcal/mol): -1516.0077782261
Atomization enthalpy at 298.15 K (kcal/mol): -1524.304702224
Atomization free energy at 298.15 K (kcal/mol): -1404.8395388041