Molecule SMILES: CC1(O)CC1CCC#N
Rotational constants A, B, C (GHz): 4.36828, 0.6664, 0.63239
Dipole moment mu (Debye): 4.5034
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1761.0837
Zero-point vibrational energy (Hartree): 0.168854
Internal energy at 0 K (Hartree): -403.155069
Internal energy at 298.15 K (Hartree): -403.14499
Enthalpy at 298.15 K (Hartree): -403.144045
Free energy at 298.15 K (Hartree): -403.190658
Heat capacity at 298.15 K (cal/mol K): 36.692
Atomization energy at 0 K (kcal/mol): -1930.3569909981
Atomization energy at 298.15 K (kcal/mol): -1941.80777523
Atomization enthalpy at 298.15 K (kcal/mol): -1953.069051744
Atomization free energy at 298.15 K (kcal/mol): -1796.440922817