Molecule SMILES: N#CC12CNC(CN1)C2
Rotational constants A, B, C (GHz): 3.28637, 1.44332, 1.28895
Dipole moment mu (Debye): 4.2397
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1018.5931
Zero-point vibrational energy (Hartree): 0.152171
Internal energy at 0 K (Hartree): -398.133552
Internal energy at 298.15 K (Hartree): -398.126329
Enthalpy at 298.15 K (Hartree): -398.125385
Free energy at 298.15 K (Hartree): -398.165043
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1756.32238992
Atomization energy at 298.15 K (kcal/mol): -1767.787606859
Atomization enthalpy at 298.15 K (kcal/mol): -1777.863518872
Atomization free energy at 298.15 K (kcal/mol): -1632.845561463