Molecule SMILES: N#CC1CCC=CC1
Rotational constants A, B, C (GHz): 3.02685, 1.85752, 1.64499
Dipole moment mu (Debye): 3.9013
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 874.5221
Zero-point vibrational energy (Hartree): 0.144755
Internal energy at 0 K (Hartree): -326.763926
Internal energy at 298.15 K (Hartree): -326.756771
Enthalpy at 298.15 K (Hartree): -326.755827
Free energy at 298.15 K (Hartree): -326.795317
Heat capacity at 298.15 K (cal/mol K): 27.262
Atomization energy at 0 K (kcal/mol): -1725.777761836
Atomization energy at 298.15 K (kcal/mol): -1736.397724152
Atomization enthalpy at 298.15 K (kcal/mol): -1745.881267669
Atomization free energy at 298.15 K (kcal/mol): -1611.981514722