Molecule SMILES: C#CC12CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.27063, 1.57654, 1.11923
Dipole moment mu (Debye): 4.8693
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1091.2084
Zero-point vibrational energy (Hartree): 0.112169
Internal energy at 0 K (Hartree): -379.607438
Internal energy at 298.15 K (Hartree): -379.599419
Enthalpy at 298.15 K (Hartree): -379.598475
Free energy at 298.15 K (Hartree): -379.640044
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1575.4705310661
Atomization energy at 298.15 K (kcal/mol): -1583.7712201181
Atomization enthalpy at 298.15 K (kcal/mol): -1592.068144116
Atomization free energy at 298.15 K (kcal/mol): -1473.0579247211