Molecule SMILES: N#CC1=CC2CCC1N2
Rotational constants A, B, C (GHz): 3.63307, 1.29286, 1.2197
Dipole moment mu (Debye): 3.8136
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1057.6703
Zero-point vibrational energy (Hartree): 0.140505
Internal energy at 0 K (Hartree): -380.88867
Internal energy at 298.15 K (Hartree): -380.881827
Enthalpy at 298.15 K (Hartree): -380.880883
Free energy at 298.15 K (Hartree): -380.919967
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1751.60352224
Atomization energy at 298.15 K (kcal/mol): -1762.4192673641
Atomization enthalpy at 298.15 K (kcal/mol): -1771.902183372
Atomization free energy at 298.15 K (kcal/mol): -1634.998544842