Molecule SMILES: N#CC12CC1NCCN2
Rotational constants A, B, C (GHz): 3.02162, 1.36184, 1.16944
Dipole moment mu (Debye): 4.439
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1095.6637
Zero-point vibrational energy (Hartree): 0.150554
Internal energy at 0 K (Hartree): -398.110996
Internal energy at 298.15 K (Hartree): -398.103085
Enthalpy at 298.15 K (Hartree): -398.10214
Free energy at 298.15 K (Hartree): -398.143415
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1742.168296916
Atomization energy at 298.15 K (kcal/mol): -1753.2017876631
Atomization enthalpy at 298.15 K (kcal/mol): -1763.277072167
Atomization free energy at 298.15 K (kcal/mol): -1619.273796811