Molecule SMILES: C#CC1=NCCN=CN1
Rotational constants A, B, C (GHz): 3.67077, 1.22975, 0.96183
Dipole moment mu (Debye): 2.4708
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1182.6795
Zero-point vibrational energy (Hartree): 0.125745
Internal energy at 0 K (Hartree): -396.905856
Internal energy at 298.15 K (Hartree): -396.897823
Enthalpy at 298.15 K (Hartree): -396.896879
Free energy at 298.15 K (Hartree): -396.93853
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1613.7837205701
Atomization energy at 298.15 K (kcal/mol): -1622.9635497311
Atomization enthalpy at 298.15 K (kcal/mol): -1631.853469734
Atomization free energy at 298.15 K (kcal/mol): -1504.4201970321