Molecule SMILES: N#CC1CCCC=C1
Rotational constants A, B, C (GHz): 4.43647, 1.45852, 1.1829
Dipole moment mu (Debye): 4.4068
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1007.9471
Zero-point vibrational energy (Hartree): 0.144748
Internal energy at 0 K (Hartree): -326.763236
Internal energy at 298.15 K (Hartree): -326.756053
Enthalpy at 298.15 K (Hartree): -326.755109
Free energy at 298.15 K (Hartree): -326.794743
Heat capacity at 298.15 K (cal/mol K): 27.36
Atomization energy at 0 K (kcal/mol): -1725.344780626
Atomization energy at 298.15 K (kcal/mol): -1735.94717269
Atomization enthalpy at 298.15 K (kcal/mol): -1745.430716207
Atomization free energy at 298.15 K (kcal/mol): -1611.621324556