Molecule SMILES: CC#CC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 5.58104, 0.77368, 0.68527
Dipole moment mu (Debye): 4.6885
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1611.3534
Zero-point vibrational energy (Hartree): 0.124226
Internal energy at 0 K (Hartree): -396.934781
Internal energy at 298.15 K (Hartree): -396.925713
Enthalpy at 298.15 K (Hartree): -396.924769
Free energy at 298.15 K (Hartree): -396.970992
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1631.934418395
Atomization energy at 298.15 K (kcal/mol): -1640.464775741
Atomization enthalpy at 298.15 K (kcal/mol): -1649.354695744
Atomization free energy at 298.15 K (kcal/mol): -1524.7903941901