Molecule SMILES: N#CC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.80392, 1.78759, 1.62557
Dipole moment mu (Debye): 4.2858
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 805.9271
Zero-point vibrational energy (Hartree): 0.120911
Internal energy at 0 K (Hartree): -325.491721
Internal energy at 298.15 K (Hartree): -325.48561
Enthalpy at 298.15 K (Hartree): -325.484666
Free energy at 298.15 K (Hartree): -325.521772
Heat capacity at 298.15 K (cal/mol K): 24.429
Atomization energy at 0 K (kcal/mol): -1555.309294405
Atomization energy at 298.15 K (kcal/mol): -1564.807270629
Atomization enthalpy at 298.15 K (kcal/mol): -1573.104822136
Atomization free energy at 298.15 K (kcal/mol): -1454.043147003