Molecule SMILES: N#CC1CN2CC1C2
Rotational constants A, B, C (GHz): 4.82961, 1.64292, 1.57691
Dipole moment mu (Debye): 3.579
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 841.672
Zero-point vibrational energy (Hartree): 0.134143
Internal energy at 0 K (Hartree): -342.763211
Internal energy at 298.15 K (Hartree): -342.756991
Enthalpy at 298.15 K (Hartree): -342.756047
Free energy at 298.15 K (Hartree): -342.793562
Heat capacity at 298.15 K (cal/mol K): 24.56
Atomization energy at 0 K (kcal/mol): -1576.724921557
Atomization energy at 298.15 K (kcal/mol): -1587.0424245351
Atomization enthalpy at 298.15 K (kcal/mol): -1595.932972047
Atomization free energy at 298.15 K (kcal/mol): -1468.65343905