Molecule SMILES: N#CC12CC3NC1C23
Rotational constants A, B, C (GHz): 5.45874, 1.70232, 1.5509
Dipole moment mu (Debye): 4.6477
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 808.3272
Zero-point vibrational energy (Hartree): 0.109479
Internal energy at 0 K (Hartree): -341.522979
Internal energy at 298.15 K (Hartree): -341.516979
Enthalpy at 298.15 K (Hartree): -341.516035
Free energy at 298.15 K (Hartree): -341.553004
Heat capacity at 298.15 K (cal/mol K): 23.676
Atomization energy at 0 K (kcal/mol): -1426.319799383
Atomization energy at 298.15 K (kcal/mol): -1434.998248853
Atomization enthalpy at 298.15 K (kcal/mol): -1442.702804355
Atomization free energy at 298.15 K (kcal/mol): -1331.414710714