Molecule SMILES: N#CC1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.32616, 1.58845, 1.11991
Dipole moment mu (Debye): 5.4689
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.3201
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1069.9689
Zero-point vibrational energy (Hartree): 0.114316
Internal energy at 0 K (Hartree): -379.648114
Internal energy at 298.15 K (Hartree): -379.640749
Enthalpy at 298.15 K (Hartree): -379.639804
Free energy at 298.15 K (Hartree): -379.680182
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1600.9950871501
Atomization energy at 298.15 K (kcal/mol): -1609.7061670881
Atomization enthalpy at 298.15 K (kcal/mol): -1618.002463577
Atomization free energy at 298.15 K (kcal/mol): -1498.244880963