Molecule SMILES: N#CC12C3CC1CCC23
Rotational constants A, B, C (GHz): 2.98663, 1.44268, 1.36518
Dipole moment mu (Debye): 4.5134
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1024.8671
Zero-point vibrational energy (Hartree): 0.151004
Internal energy at 0 K (Hartree): -364.819423
Internal energy at 298.15 K (Hartree): -364.81238
Enthalpy at 298.15 K (Hartree): -364.811436
Free energy at 298.15 K (Hartree): -364.850813
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1856.754577861
Atomization energy at 298.15 K (kcal/mol): -1868.3340014381
Atomization enthalpy at 298.15 K (kcal/mol): -1878.409913451
Atomization free energy at 298.15 K (kcal/mol): -1733.830584833