Molecule SMILES: N#CC12CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.29257, 1.57624, 1.12416
Dipole moment mu (Debye): 6.5373
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.3018
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1066.7965
Zero-point vibrational energy (Hartree): 0.101885
Internal energy at 0 K (Hartree): -395.709348
Internal energy at 298.15 K (Hartree): -395.701683
Enthalpy at 298.15 K (Hartree): -395.700739
Free energy at 298.15 K (Hartree): -395.741763
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1490.815801912
Atomization energy at 298.15 K (kcal/mol): -1498.4494488971
Atomization enthalpy at 298.15 K (kcal/mol): -1506.15337689
Atomization free energy at 298.15 K (kcal/mol): -1394.660715315