Molecule SMILES: CC#CC1CC2CN12
Rotational constants A, B, C (GHz): 5.2926, 1.15298, 1.07141
Dipole moment mu (Debye): 1.8074
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1155.4175
Zero-point vibrational energy (Hartree): 0.141937
Internal energy at 0 K (Hartree): -326.653667
Internal energy at 298.15 K (Hartree): -326.645589
Enthalpy at 298.15 K (Hartree): -326.644645
Free energy at 298.15 K (Hartree): -326.687431
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1656.589247005
Atomization energy at 298.15 K (kcal/mol): -1666.630018514
Atomization enthalpy at 298.15 K (kcal/mol): -1676.113562031
Atomization free energy at 298.15 K (kcal/mol): -1544.2820787481