Molecule SMILES: N#CC1C=CC2CC1N2
Rotational constants A, B, C (GHz): 3.35919, 1.43339, 1.25535
Dipole moment mu (Debye): 5.2836
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1022.6061
Zero-point vibrational energy (Hartree): 0.139374
Internal energy at 0 K (Hartree): -380.856425
Internal energy at 298.15 K (Hartree): -380.849431
Enthalpy at 298.15 K (Hartree): -380.848487
Free energy at 298.15 K (Hartree): -380.887821
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1731.369494535
Atomization energy at 298.15 K (kcal/mol): -1742.0904858
Atomization enthalpy at 298.15 K (kcal/mol): -1751.573401808
Atomization free energy at 298.15 K (kcal/mol): -1614.826640528