Molecule SMILES: N#CC#CC12CC(C1)C2
Rotational constants A, B, C (GHz): 6.19885, 0.70886, 0.70886
Dipole moment mu (Debye): 5.5378
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1577.1485
Zero-point vibrational energy (Hartree): 0.125884
Internal energy at 0 K (Hartree): -363.554726
Internal energy at 298.15 K (Hartree): -363.547151
Enthalpy at 298.15 K (Hartree): -363.546207
Free energy at 298.15 K (Hartree): -363.587455
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1690.997448002
Atomization energy at 298.15 K (kcal/mol): -1700.465931303
Atomization enthalpy at 298.15 K (kcal/mol): -1709.355851306
Atomization free energy at 298.15 K (kcal/mol): -1582.284651297