Molecule SMILES: N#CC1NCC11CCN1
Rotational constants A, B, C (GHz): 2.27904, 1.62187, 1.13199
Dipole moment mu (Debye): 3.7049
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1104.1532
Zero-point vibrational energy (Hartree): 0.149434
Internal energy at 0 K (Hartree): -398.091751
Internal energy at 298.15 K (Hartree): -398.083612
Enthalpy at 298.15 K (Hartree): -398.082668
Free energy at 298.15 K (Hartree): -398.124719
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1730.091886211
Atomization energy at 298.15 K (kcal/mol): -1740.9823049061
Atomization enthalpy at 298.15 K (kcal/mol): -1751.058216919
Atomization free energy at 298.15 K (kcal/mol): -1607.541888547