Molecule SMILES: N#CC1CC1CC1CC1
Rotational constants A, B, C (GHz): 3.24579, 0.87799, 0.7856
Dipole moment mu (Debye): 4.2743
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1504.9378
Zero-point vibrational energy (Hartree): 0.171234
Internal energy at 0 K (Hartree): -366.004692
Internal energy at 298.15 K (Hartree): -365.99565
Enthalpy at 298.15 K (Hartree): -365.994706
Free energy at 298.15 K (Hartree): -366.039612
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1972.669922868
Atomization energy at 298.15 K (kcal/mol): -1984.7720614421
Atomization enthalpy at 298.15 K (kcal/mol): -1996.033965465
Atomization free energy at 298.15 K (kcal/mol): -1838.590074838