Molecule SMILES: N#CC12CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.21037, 1.59658, 1.13657
Dipole moment mu (Debye): 5.8218
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1078.075
Zero-point vibrational energy (Hartree): 0.113629
Internal energy at 0 K (Hartree): -379.674776
Internal energy at 298.15 K (Hartree): -379.666964
Enthalpy at 298.15 K (Hartree): -379.66602
Free energy at 298.15 K (Hartree): -379.707302
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1617.725732108
Atomization energy at 298.15 K (kcal/mol): -1626.1563155231
Atomization enthalpy at 298.15 K (kcal/mol): -1634.453239521
Atomization free energy at 298.15 K (kcal/mol): -1515.2629250431