Molecule SMILES: N#CC1CC1CN1CC1
Rotational constants A, B, C (GHz): 3.34949, 0.91118, 0.81025
Dipole moment mu (Debye): 3.4158
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1443.6129
Zero-point vibrational energy (Hartree): 0.159574
Internal energy at 0 K (Hartree): -382.038065
Internal energy at 298.15 K (Hartree): -382.029248
Enthalpy at 298.15 K (Hartree): -382.028304
Free energy at 298.15 K (Hartree): -382.072558
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1845.0076093811
Atomization energy at 298.15 K (kcal/mol): -1856.3617572271
Atomization enthalpy at 298.15 K (kcal/mol): -1867.030665245
Atomization free energy at 298.15 K (kcal/mol): -1717.0371889751