Molecule SMILES: N#CC12C3C1N1C3CC21
Rotational constants A, B, C (GHz): 3.99674, 1.51236, 1.37574
Dipole moment mu (Debye): 3.4484
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 928.4094
Zero-point vibrational energy (Hartree): 0.115021
Internal energy at 0 K (Hartree): -379.59385
Internal energy at 298.15 K (Hartree): -379.587653
Enthalpy at 298.15 K (Hartree): -379.586708
Free energy at 298.15 K (Hartree): -379.624424
Heat capacity at 298.15 K (cal/mol K): 25.067
Atomization energy at 0 K (kcal/mol): -1566.943938774
Atomization energy at 298.15 K (kcal/mol): -1576.387949224
Atomization enthalpy at 298.15 K (kcal/mol): -1584.684245713
Atomization free energy at 298.15 K (kcal/mol): -1463.256234141