Molecule SMILES: N#CC12CC1N1CC1C2
Rotational constants A, B, C (GHz): 4.07109, 1.29589, 1.15956
Dipole moment mu (Debye): 4.2137
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1062.3902
Zero-point vibrational energy (Hartree): 0.13818
Internal energy at 0 K (Hartree): -380.846152
Internal energy at 298.15 K (Hartree): -380.838983
Enthalpy at 298.15 K (Hartree): -380.838038
Free energy at 298.15 K (Hartree): -380.877619
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1724.923094578
Atomization energy at 298.15 K (kcal/mol): -1735.534271768
Atomization enthalpy at 298.15 K (kcal/mol): -1745.016560267
Atomization free energy at 298.15 K (kcal/mol): -1608.42479371