Molecule SMILES: N#CC1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.22871, 1.23907, 1.13556
Dipole moment mu (Debye): 4.1975
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1050.1241
Zero-point vibrational energy (Hartree): 0.126456
Internal energy at 0 K (Hartree): -363.569591
Internal energy at 298.15 K (Hartree): -363.56308
Enthalpy at 298.15 K (Hartree): -363.562135
Free energy at 298.15 K (Hartree): -363.600437
Heat capacity at 298.15 K (cal/mol K): 26.475
Atomization energy at 0 K (kcal/mol): -1700.325369287
Atomization energy at 298.15 K (kcal/mol): -1710.4615221641
Atomization enthalpy at 298.15 K (kcal/mol): -1719.350814658
Atomization free energy at 298.15 K (kcal/mol): -1590.430973135