Molecule SMILES: N#CC1CC2CCN12
Rotational constants A, B, C (GHz): 3.86938, 1.83608, 1.54289
Dipole moment mu (Debye): 3.6268
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 848.9663
Zero-point vibrational energy (Hartree): 0.13241
Internal energy at 0 K (Hartree): -342.749197
Internal energy at 298.15 K (Hartree): -342.742328
Enthalpy at 298.15 K (Hartree): -342.741384
Free energy at 298.15 K (Hartree): -342.780902
Heat capacity at 298.15 K (cal/mol K): 25.752
Atomization energy at 0 K (kcal/mol): -1567.931010431
Atomization energy at 298.15 K (kcal/mol): -1577.841260068
Atomization enthalpy at 298.15 K (kcal/mol): -1586.73180758
Atomization free energy at 298.15 K (kcal/mol): -1460.70917511