Molecule SMILES: N#CC1=CC2CCN2C1
Rotational constants A, B, C (GHz): 4.44569, 1.10053, 0.99931
Dipole moment mu (Debye): 4.0368
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1187.251
Zero-point vibrational energy (Hartree): 0.138664
Internal energy at 0 K (Hartree): -380.873014
Internal energy at 298.15 K (Hartree): -380.865677
Enthalpy at 298.15 K (Hartree): -380.864733
Free energy at 298.15 K (Hartree): -380.905052
Heat capacity at 298.15 K (cal/mol K): 28.135
Atomization energy at 0 K (kcal/mol): -1741.779241336
Atomization energy at 298.15 K (kcal/mol): -1752.2849970141
Atomization enthalpy at 298.15 K (kcal/mol): -1761.767913022
Atomization free energy at 298.15 K (kcal/mol): -1625.639248107