Molecule SMILES: N#CC12CC=C3CN1C23
Rotational constants A, B, C (GHz): 3.75622, 1.55163, 1.25389
Dipole moment mu (Debye): 4.2417
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 962.5214
Zero-point vibrational energy (Hartree): 0.113275
Internal energy at 0 K (Hartree): -379.555585
Internal energy at 298.15 K (Hartree): -379.548755
Enthalpy at 298.15 K (Hartree): -379.547811
Free energy at 298.15 K (Hartree): -379.586597
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1542.932306889
Atomization energy at 298.15 K (kcal/mol): -1551.9791041421
Atomization enthalpy at 298.15 K (kcal/mol): -1560.27602814
Atomization free energy at 298.15 K (kcal/mol): -1439.519451198