Molecule SMILES: N#CC1=CC2(CN2)CC1
Rotational constants A, B, C (GHz): 4.20205, 1.01618, 0.8811
Dipole moment mu (Debye): 3.7102
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1291.8126
Zero-point vibrational energy (Hartree): 0.137801
Internal energy at 0 K (Hartree): -380.879004
Internal energy at 298.15 K (Hartree): -380.871057
Enthalpy at 298.15 K (Hartree): -380.870113
Free energy at 298.15 K (Hartree): -380.912057
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1745.538020246
Atomization energy at 298.15 K (kcal/mol): -1755.6609954341
Atomization enthalpy at 298.15 K (kcal/mol): -1765.143911442
Atomization free energy at 298.15 K (kcal/mol): -1630.034948652