Molecule SMILES: CC#CC1N=CNC1=N
Rotational constants A, B, C (GHz): 3.12223, 1.04885, 0.8529
Dipole moment mu (Debye): 3.2469
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1364.2758
Zero-point vibrational energy (Hartree): 0.124276
Internal energy at 0 K (Hartree): -396.921227
Internal energy at 298.15 K (Hartree): -396.912176
Enthalpy at 298.15 K (Hartree): -396.911232
Free energy at 298.15 K (Hartree): -396.956907
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1623.429161409
Atomization energy at 298.15 K (kcal/mol): -1631.970186408
Atomization enthalpy at 298.15 K (kcal/mol): -1640.860106411
Atomization free energy at 298.15 K (kcal/mol): -1515.951929925