Molecule SMILES: N#CC1=CC2CC1N2
Rotational constants A, B, C (GHz): 5.52217, 1.53129, 1.4562
Dipole moment mu (Debye): 5.0658
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 860.9644
Zero-point vibrational energy (Hartree): 0.110101
Internal energy at 0 K (Hartree): -341.545202
Internal energy at 298.15 K (Hartree): -341.539199
Enthalpy at 298.15 K (Hartree): -341.538255
Free energy at 298.15 K (Hartree): -341.575376
Heat capacity at 298.15 K (cal/mol K): 23.508
Atomization energy at 0 K (kcal/mol): -1440.26493189
Atomization energy at 298.15 K (kcal/mol): -1448.941498833
Atomization enthalpy at 298.15 K (kcal/mol): -1456.646054335
Atomization free energy at 298.15 K (kcal/mol): -1345.453342062