Molecule SMILES: N#CC1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.53249, 1.43973, 1.40881
Dipole moment mu (Debye): 4.2187
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 982.2033
Zero-point vibrational energy (Hartree): 0.151853
Internal energy at 0 K (Hartree): -364.844465
Internal energy at 298.15 K (Hartree): -364.837866
Enthalpy at 298.15 K (Hartree): -364.836922
Free energy at 298.15 K (Hartree): -364.875366
Heat capacity at 298.15 K (cal/mol K): 27.291
Atomization energy at 0 K (kcal/mol): -1872.468658239
Atomization energy at 298.15 K (kcal/mol): -1884.3266958121
Atomization enthalpy at 298.15 K (kcal/mol): -1894.402607825
Atomization free energy at 298.15 K (kcal/mol): -1749.23781331