Molecule SMILES: CC1C(O)CN1CC#N
Rotational constants A, B, C (GHz): 3.65808, 0.93981, 0.81033
Dipole moment mu (Debye): 3.9579
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1401.5311
Zero-point vibrational energy (Hartree): 0.158121
Internal energy at 0 K (Hartree): -419.187486
Internal energy at 298.15 K (Hartree): -419.177932
Enthalpy at 298.15 K (Hartree): -419.176988
Free energy at 298.15 K (Hartree): -419.22225
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1802.094778907
Atomization energy at 298.15 K (kcal/mol): -1812.985825111
Atomization enthalpy at 298.15 K (kcal/mol): -1823.654733129
Atomization free energy at 298.15 K (kcal/mol): -1674.038389768