Molecule SMILES: N#CC1=CC2CN2CC1
Rotational constants A, B, C (GHz): 4.06469, 1.14386, 0.96108
Dipole moment mu (Debye): 3.5743
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1196.1258
Zero-point vibrational energy (Hartree): 0.138315
Internal energy at 0 K (Hartree): -380.869721
Internal energy at 298.15 K (Hartree): -380.862189
Enthalpy at 298.15 K (Hartree): -380.861244
Free energy at 298.15 K (Hartree): -380.901886
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1739.7128541991
Atomization energy at 298.15 K (kcal/mol): -1750.0962456221
Atomization enthalpy at 298.15 K (kcal/mol): -1759.578534121
Atomization free energy at 298.15 K (kcal/mol): -1623.652554613