Molecule SMILES: N#CC12CN3C(CN1)C23
Rotational constants A, B, C (GHz): 3.46212, 1.54968, 1.31597
Dipole moment mu (Debye): 3.7814
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 962.5613
Zero-point vibrational energy (Hartree): 0.127213
Internal energy at 0 K (Hartree): -396.884272
Internal energy at 298.15 K (Hartree): -396.877482
Enthalpy at 298.15 K (Hartree): -396.876538
Free energy at 298.15 K (Hartree): -396.915334
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1600.239566314
Atomization energy at 298.15 K (kcal/mol): -1610.199389162
Atomization enthalpy at 298.15 K (kcal/mol): -1619.089309165
Atomization free energy at 298.15 K (kcal/mol): -1489.864498268