Molecule SMILES: C#CC1CC2CNC2=N1
Rotational constants A, B, C (GHz): 4.62774, 1.09215, 0.98257
Dipole moment mu (Debye): 2.9665
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1202.8657
Zero-point vibrational energy (Hartree): 0.137303
Internal energy at 0 K (Hartree): -380.811116
Internal energy at 298.15 K (Hartree): -380.803489
Enthalpy at 298.15 K (Hartree): -380.802545
Free energy at 298.15 K (Hartree): -380.843202
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1702.9376892541
Atomization energy at 298.15 K (kcal/mol): -1713.2614673221
Atomization enthalpy at 298.15 K (kcal/mol): -1722.74438333
Atomization free energy at 298.15 K (kcal/mol): -1586.8278164571