Molecule SMILES: N#CC1CN2CC(C2)N1
Rotational constants A, B, C (GHz): 3.3228, 1.39808, 1.3272
Dipole moment mu (Debye): 3.0484
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1016.4429
Zero-point vibrational energy (Hartree): 0.151531
Internal energy at 0 K (Hartree): -398.093302
Internal energy at 298.15 K (Hartree): -398.086055
Enthalpy at 298.15 K (Hartree): -398.085111
Free energy at 298.15 K (Hartree): -398.125001
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1731.06515267
Atomization energy at 298.15 K (kcal/mol): -1742.515309393
Atomization enthalpy at 298.15 K (kcal/mol): -1752.591221406
Atomization free energy at 298.15 K (kcal/mol): -1607.718846085