Molecule SMILES: C#CC12NC1CC21CN1
Rotational constants A, B, C (GHz): 2.33225, 1.76455, 1.21275
Dipole moment mu (Debye): 1.8149
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1047.4559
Zero-point vibrational energy (Hartree): 0.135739
Internal energy at 0 K (Hartree): -380.759027
Internal energy at 298.15 K (Hartree): -380.751059
Enthalpy at 298.15 K (Hartree): -380.750115
Free energy at 298.15 K (Hartree): -380.79132
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1670.251372953
Atomization energy at 298.15 K (kcal/mol): -1680.3611704521
Atomization enthalpy at 298.15 K (kcal/mol): -1689.84408646
Atomization free energy at 298.15 K (kcal/mol): -1554.271394519