Molecule SMILES: N#CC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.15142, 2.01811, 1.67691
Dipole moment mu (Debye): 5.7997
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 771.3925
Zero-point vibrational energy (Hartree): 0.108338
Internal energy at 0 K (Hartree): -341.499395
Internal energy at 298.15 K (Hartree): -341.493186
Enthalpy at 298.15 K (Hartree): -341.492242
Free energy at 298.15 K (Hartree): -341.529583
Heat capacity at 298.15 K (cal/mol K): 24.471
Atomization energy at 0 K (kcal/mol): -1411.520627127
Atomization energy at 298.15 K (kcal/mol): -1420.067927216
Atomization enthalpy at 298.15 K (kcal/mol): -1427.772482718
Atomization free energy at 298.15 K (kcal/mol): -1316.717822425