Molecule SMILES: CC1(CC=CC1O)C#N
Rotational constants A, B, C (GHz): 2.25716, 1.52027, 1.24199
Dipole moment mu (Debye): 5.0519
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1085.6503
Zero-point vibrational energy (Hartree): 0.147772
Internal energy at 0 K (Hartree): -401.973706
Internal energy at 298.15 K (Hartree): -401.965057
Enthalpy at 298.15 K (Hartree): -401.964113
Free energy at 298.15 K (Hartree): -402.006847
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1816.8926961451
Atomization energy at 298.15 K (kcal/mol): -1827.4637127591
Atomization enthalpy at 298.15 K (kcal/mol): -1837.539624772
Atomization free energy at 298.15 K (kcal/mol): -1694.8114477041