Molecule SMILES: N#CC1CC23CC(C2)N13
Rotational constants A, B, C (GHz): 3.6341, 1.4389, 1.28104
Dipole moment mu (Debye): 3.5871
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1005.2044
Zero-point vibrational energy (Hartree): 0.136887
Internal energy at 0 K (Hartree): -380.745617
Internal energy at 298.15 K (Hartree): -380.7386
Enthalpy at 298.15 K (Hartree): -380.737656
Free energy at 298.15 K (Hartree): -380.776844
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1661.836477263
Atomization energy at 298.15 K (kcal/mol): -1672.5430358211
Atomization enthalpy at 298.15 K (kcal/mol): -1682.025951829
Atomization free energy at 298.15 K (kcal/mol): -1545.187574235