Molecule SMILES: CC1(CC(=O)O1)C#N
Rotational constants A, B, C (GHz): 3.88565, 1.57516, 1.36174
Dipole moment mu (Debye): 4.0862
Isotropic polarizability alpha (Bohr^3): 58.92
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 895.9679
Zero-point vibrational energy (Hartree): 0.094339
Internal energy at 0 K (Hartree): -398.639678
Internal energy at 298.15 K (Hartree): -398.632322
Enthalpy at 298.15 K (Hartree): -398.631378
Free energy at 298.15 K (Hartree): -398.671404
Heat capacity at 298.15 K (cal/mol K): 26.56
Atomization energy at 0 K (kcal/mol): -1375.1445579061
Atomization energy at 298.15 K (kcal/mol): -1382.082924919
Atomization enthalpy at 298.15 K (kcal/mol): -1389.194484416
Atomization free energy at 298.15 K (kcal/mol): -1287.788402507