Molecule SMILES: N#CC1(CC2CN2)CC1
Rotational constants A, B, C (GHz): 2.65418, 1.20231, 0.93612
Dipole moment mu (Debye): 4.8247
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1289.0822
Zero-point vibrational energy (Hartree): 0.15986
Internal energy at 0 K (Hartree): -382.044324
Internal energy at 298.15 K (Hartree): -382.035485
Enthalpy at 298.15 K (Hartree): -382.034541
Free energy at 298.15 K (Hartree): -382.078449
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1848.9351882121
Atomization energy at 298.15 K (kcal/mol): -1860.27553086
Atomization enthalpy at 298.15 K (kcal/mol): -1870.944438878
Atomization free energy at 298.15 K (kcal/mol): -1720.733844494