Molecule SMILES: N#CC1C2CC2C2CN12
Rotational constants A, B, C (GHz): 2.78439, 1.71686, 1.3509
Dipole moment mu (Debye): 4.2445
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 968.9063
Zero-point vibrational energy (Hartree): 0.138335
Internal energy at 0 K (Hartree): -380.840789
Internal energy at 298.15 K (Hartree): -380.833704
Enthalpy at 298.15 K (Hartree): -380.83276
Free energy at 298.15 K (Hartree): -380.872278
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1721.557763811
Atomization energy at 298.15 K (kcal/mol): -1732.2216517571
Atomization enthalpy at 298.15 K (kcal/mol): -1741.704567765
Atomization free energy at 298.15 K (kcal/mol): -1605.073268141