Molecule SMILES: CC1CC1CC#CC#N
Rotational constants A, B, C (GHz): 6.20142, 0.56821, 0.54359
Dipole moment mu (Debye): 5.662
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1981.8365
Zero-point vibrational energy (Hartree): 0.14679
Internal energy at 0 K (Hartree): -364.793535
Internal energy at 298.15 K (Hartree): -364.784026
Enthalpy at 298.15 K (Hartree): -364.783082
Free energy at 298.15 K (Hartree): -364.829065
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1840.5096248691
Atomization energy at 298.15 K (kcal/mol): -1850.5416112521
Atomization enthalpy at 298.15 K (kcal/mol): -1860.617523265
Atomization free energy at 298.15 K (kcal/mol): -1720.1835191011