Molecule SMILES: N#CC1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.73637, 1.63936, 1.29902
Dipole moment mu (Debye): 4.3177
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1011.3418
Zero-point vibrational energy (Hartree): 0.150266
Internal energy at 0 K (Hartree): -364.806509
Internal energy at 298.15 K (Hartree): -364.799296
Enthalpy at 298.15 K (Hartree): -364.798352
Free energy at 298.15 K (Hartree): -364.838155
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1848.650926635
Atomization energy at 298.15 K (kcal/mol): -1860.1236736821
Atomization enthalpy at 298.15 K (kcal/mol): -1870.199585695
Atomization free energy at 298.15 K (kcal/mol): -1725.887575911