Molecule SMILES: N#CC12CN1CC2
Rotational constants A, B, C (GHz): 6.04295, 2.211, 1.90681
Dipole moment mu (Debye): 4.5343
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 671.8379
Zero-point vibrational energy (Hartree): 0.103247
Internal energy at 0 K (Hartree): -303.463214
Internal energy at 298.15 K (Hartree): -303.457301
Enthalpy at 298.15 K (Hartree): -303.456357
Free energy at 298.15 K (Hartree): -303.492835
Heat capacity at 298.15 K (cal/mol K): 22.067
Atomization energy at 0 K (kcal/mol): -1292.664774946
Atomization energy at 298.15 K (kcal/mol): -1300.508637446
Atomization enthalpy at 298.15 K (kcal/mol): -1307.620824452
Atomization free energy at 298.15 K (kcal/mol): -1206.633291046