Molecule SMILES: C#CC1C2NC2C2CN12
Rotational constants A, B, C (GHz): 2.92108, 1.67438, 1.34126
Dipole moment mu (Debye): 2.5665
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 977.976
Zero-point vibrational energy (Hartree): 0.137204
Internal energy at 0 K (Hartree): -380.776148
Internal energy at 298.15 K (Hartree): -380.768877
Enthalpy at 298.15 K (Hartree): -380.767933
Free energy at 298.15 K (Hartree): -380.807676
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1680.994954542
Atomization energy at 298.15 K (kcal/mol): -1691.542125814
Atomization enthalpy at 298.15 K (kcal/mol): -1701.025041822
Atomization free energy at 298.15 K (kcal/mol): -1564.5349317231