Molecule SMILES: N#CC1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.99154, 1.4929, 1.36852
Dipole moment mu (Debye): 4.2969
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 943.0649
Zero-point vibrational energy (Hartree): 0.126906
Internal energy at 0 K (Hartree): -363.581008
Internal energy at 298.15 K (Hartree): -363.574703
Enthalpy at 298.15 K (Hartree): -363.573759
Free energy at 298.15 K (Hartree): -363.611711
Heat capacity at 298.15 K (cal/mol K): 25.935
Atomization energy at 0 K (kcal/mol): -1707.48963954
Atomization energy at 298.15 K (kcal/mol): -1717.7550592711
Atomization enthalpy at 298.15 K (kcal/mol): -1726.644979274
Atomization free energy at 298.15 K (kcal/mol): -1597.505509601