Molecule SMILES: C#CC1C2CNC12C#N
Rotational constants A, B, C (GHz): 2.90025, 1.31993, 1.0994
Dipole moment mu (Debye): 3.7497
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1105.2913
Zero-point vibrational energy (Hartree): 0.112423
Internal energy at 0 K (Hartree): -379.594851
Internal energy at 298.15 K (Hartree): -379.586835
Enthalpy at 298.15 K (Hartree): -379.585891
Free energy at 298.15 K (Hartree): -379.62745
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1567.572075283
Atomization energy at 298.15 K (kcal/mol): -1575.8746468621
Atomization enthalpy at 298.15 K (kcal/mol): -1584.17157086
Atomization free energy at 298.15 K (kcal/mol): -1465.1550763751