Molecule SMILES: C#CC12CC1(CN2)C#N
Rotational constants A, B, C (GHz): 2.26141, 1.58172, 1.13873
Dipole moment mu (Debye): 4.24
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1080.6066
Zero-point vibrational energy (Hartree): 0.112382
Internal energy at 0 K (Hartree): -379.604871
Internal energy at 298.15 K (Hartree): -379.596861
Enthalpy at 298.15 K (Hartree): -379.595917
Free energy at 298.15 K (Hartree): -379.637437
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1573.8597154631
Atomization energy at 298.15 K (kcal/mol): -1582.1660520961
Atomization enthalpy at 298.15 K (kcal/mol): -1590.462976094
Atomization free energy at 298.15 K (kcal/mol): -1471.4220087581