Molecule SMILES: NCC1(C#N)C2CCN12
Rotational constants A, B, C (GHz): 2.49873, 1.48654, 1.11637
Dipole moment mu (Debye): 4.5436
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1123.8
Zero-point vibrational energy (Hartree): 0.148925
Internal energy at 0 K (Hartree): -398.080103
Internal energy at 298.15 K (Hartree): -398.071582
Enthalpy at 298.15 K (Hartree): -398.070637
Free energy at 298.15 K (Hartree): -398.113288
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1722.782661379
Atomization energy at 298.15 K (kcal/mol): -1733.433371636
Atomization enthalpy at 298.15 K (kcal/mol): -1743.50865614
Atomization free energy at 298.15 K (kcal/mol): -1600.368833168