Molecule SMILES: C#CC1CC2=CN=NN12
Rotational constants A, B, C (GHz): 4.14648, 1.2796, 1.06489
Dipole moment mu (Debye): 5.0472
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1077.9503
Zero-point vibrational energy (Hartree): 0.101866
Internal energy at 0 K (Hartree): -395.648702
Internal energy at 298.15 K (Hartree): -395.641539
Enthalpy at 298.15 K (Hartree): -395.640594
Free energy at 298.15 K (Hartree): -395.680722
Heat capacity at 298.15 K (cal/mol K): 26.76
Atomization energy at 0 K (kcal/mol): -1452.7598910981
Atomization energy at 298.15 K (kcal/mol): -1460.7085476011
Atomization enthalpy at 298.15 K (kcal/mol): -1468.411848085
Atomization free energy at 298.15 K (kcal/mol): -1356.3569384461