Molecule SMILES: N#CC1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.23016, 1.47881, 1.41547
Dipole moment mu (Debye): 2.9645
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 912.1199
Zero-point vibrational energy (Hartree): 0.11522
Internal energy at 0 K (Hartree): -379.595178
Internal energy at 298.15 K (Hartree): -379.589042
Enthalpy at 298.15 K (Hartree): -379.588098
Free energy at 298.15 K (Hartree): -379.625831
Heat capacity at 298.15 K (cal/mol K): 24.63
Atomization energy at 0 K (kcal/mol): -1567.777270726
Atomization energy at 298.15 K (kcal/mol): -1577.2595592251
Atomization enthalpy at 298.15 K (kcal/mol): -1585.556483223
Atomization free energy at 298.15 K (kcal/mol): -1464.139139304