Molecule SMILES: N#CC12CC(N1)C1NC21
Rotational constants A, B, C (GHz): 3.32265, 1.55092, 1.31302
Dipole moment mu (Debye): 5.0346
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 967.615
Zero-point vibrational energy (Hartree): 0.127295
Internal energy at 0 K (Hartree): -396.85803
Internal energy at 298.15 K (Hartree): -396.851433
Enthalpy at 298.15 K (Hartree): -396.850489
Free energy at 298.15 K (Hartree): -396.888901
Heat capacity at 298.15 K (cal/mol K): 27.035
Atomization energy at 0 K (kcal/mol): -1583.772475136
Atomization energy at 298.15 K (kcal/mol): -1593.853407221
Atomization enthalpy at 298.15 K (kcal/mol): -1602.743327224
Atomization free energy at 298.15 K (kcal/mol): -1473.277552871