Molecule SMILES: CC#CC1=NCC2CN12
Rotational constants A, B, C (GHz): 4.66616, 0.90844, 0.80261
Dipole moment mu (Debye): 1.3909
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1450.0498
Zero-point vibrational energy (Hartree): 0.136284
Internal energy at 0 K (Hartree): -380.832179
Internal energy at 298.15 K (Hartree): -380.823677
Enthalpy at 298.15 K (Hartree): -380.822733
Free energy at 298.15 K (Hartree): -380.867782
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1716.154911321
Atomization energy at 298.15 K (kcal/mol): -1725.929619014
Atomization enthalpy at 298.15 K (kcal/mol): -1735.412535022
Atomization free energy at 298.15 K (kcal/mol): -1602.251987677