Molecule SMILES: N#CCC12CC1C=CC2
Rotational constants A, B, C (GHz): 3.92189, 1.11311, 0.99106
Dipole moment mu (Debye): 3.8886
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1204.8722
Zero-point vibrational energy (Hartree): 0.148988
Internal energy at 0 K (Hartree): -364.828416
Internal energy at 298.15 K (Hartree): -364.820565
Enthalpy at 298.15 K (Hartree): -364.819621
Free energy at 298.15 K (Hartree): -364.861131
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -1862.397766298
Atomization energy at 298.15 K (kcal/mol): -1873.470162603
Atomization enthalpy at 298.15 K (kcal/mol): -1883.546074616
Atomization free energy at 298.15 K (kcal/mol): -1740.305222695