Molecule SMILES: N#CC12CC3(CN3)C1N2
Rotational constants A, B, C (GHz): 4.53182, 1.0828, 1.00419
Dipole moment mu (Debye): 4.8133
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1172.6156
Zero-point vibrational energy (Hartree): 0.125593
Internal energy at 0 K (Hartree): -396.86603
Internal energy at 298.15 K (Hartree): -396.858466
Enthalpy at 298.15 K (Hartree): -396.857522
Free energy at 298.15 K (Hartree): -396.898196
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1588.7925471361
Atomization energy at 298.15 K (kcal/mol): -1598.2666780181
Atomization enthalpy at 298.15 K (kcal/mol): -1607.156598021
Atomization free energy at 298.15 K (kcal/mol): -1479.110249026