Molecule SMILES: N#CC12C3C1N1CC3C21
Rotational constants A, B, C (GHz): 5.17601, 1.307, 1.29087
Dipole moment mu (Debye): 4.5472
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 974.6554
Zero-point vibrational energy (Hartree): 0.115032
Internal energy at 0 K (Hartree): -379.587412
Internal energy at 298.15 K (Hartree): -379.58122
Enthalpy at 298.15 K (Hartree): -379.580276
Free energy at 298.15 K (Hartree): -379.617978
Heat capacity at 298.15 K (cal/mol K): 25.056
Atomization energy at 0 K (kcal/mol): -1562.904035832
Atomization energy at 298.15 K (kcal/mol): -1572.351183827
Atomization enthalpy at 298.15 K (kcal/mol): -1580.648107825
Atomization free energy at 298.15 K (kcal/mol): -1459.211311127