Molecule SMILES: N#CC1C2C3NC3CN12
Rotational constants A, B, C (GHz): 2.77684, 1.72863, 1.48983
Dipole moment mu (Debye): 4.9301
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 923.7911
Zero-point vibrational energy (Hartree): 0.126789
Internal energy at 0 K (Hartree): -396.881658
Internal energy at 298.15 K (Hartree): -396.874712
Enthalpy at 298.15 K (Hartree): -396.873768
Free energy at 298.15 K (Hartree): -396.912999
Heat capacity at 298.15 K (cal/mol K): 27.348
Atomization energy at 0 K (kcal/mol): -1598.599257788
Atomization energy at 298.15 K (kcal/mol): -1608.461189232
Atomization enthalpy at 298.15 K (kcal/mol): -1617.351109235
Atomization free energy at 298.15 K (kcal/mol): -1488.399264753