Molecule SMILES: CN1C2(C)CCC12C#C
Rotational constants A, B, C (GHz): 2.16167, 1.43184, 1.31826
Dipole moment mu (Debye): 1.3974
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1146.3958
Zero-point vibrational energy (Hartree): 0.168585
Internal energy at 0 K (Hartree): -365.942019
Internal energy at 298.15 K (Hartree): -365.932605
Enthalpy at 298.15 K (Hartree): -365.93166
Free energy at 298.15 K (Hartree): -365.975538
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -1933.342051311
Atomization energy at 298.15 K (kcal/mol): -1945.2107565371
Atomization enthalpy at 298.15 K (kcal/mol): -1956.472033051
Atomization free energy at 298.15 K (kcal/mol): -1798.383063172