Molecule SMILES: N#CC1C2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.79058, 1.53981, 1.24084
Dipole moment mu (Debye): 4.7616
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1035.9762
Zero-point vibrational energy (Hartree): 0.137242
Internal energy at 0 K (Hartree): -380.824227
Internal energy at 298.15 K (Hartree): -380.816645
Enthalpy at 298.15 K (Hartree): -380.815701
Free energy at 298.15 K (Hartree): -380.856376
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1711.164959753
Atomization energy at 298.15 K (kcal/mol): -1721.5169757261
Atomization enthalpy at 298.15 K (kcal/mol): -1730.999891734
Atomization free energy at 298.15 K (kcal/mol): -1595.094620023