Molecule SMILES: N#CCN1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.70841, 1.03331, 0.96627
Dipole moment mu (Debye): 6.5862
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1203.5335
Zero-point vibrational energy (Hartree): 0.124392
Internal energy at 0 K (Hartree): -396.817552
Internal energy at 298.15 K (Hartree): -396.810027
Enthalpy at 298.15 K (Hartree): -396.809083
Free energy at 298.15 K (Hartree): -396.85022
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1558.372165834
Atomization energy at 298.15 K (kcal/mol): -1567.870769567
Atomization enthalpy at 298.15 K (kcal/mol): -1576.76068957
Atomization free energy at 298.15 K (kcal/mol): -1449.004877242