Molecule SMILES: N#CC1CC2CCC2C1
Rotational constants A, B, C (GHz): 2.40572, 1.57247, 1.42027
Dipole moment mu (Debye): 3.9982
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1040.9193
Zero-point vibrational energy (Hartree): 0.174045
Internal energy at 0 K (Hartree): -366.037249
Internal energy at 298.15 K (Hartree): -366.029474
Enthalpy at 298.15 K (Hartree): -366.028529
Free energy at 298.15 K (Hartree): -366.069621
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1993.099733381
Atomization energy at 298.15 K (kcal/mol): -2005.996925858
Atomization enthalpy at 298.15 K (kcal/mol): -2017.258202372
Atomization free energy at 298.15 K (kcal/mol): -1857.420992419