Molecule SMILES: COC(=O)N1CC1C#N
Rotational constants A, B, C (GHz): 2.97999, 1.18744, 0.996
Dipole moment mu (Debye): 4.3662
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1197.4736
Zero-point vibrational energy (Hartree): 0.11156
Internal energy at 0 K (Hartree): -453.956032
Internal energy at 298.15 K (Hartree): -453.947094
Enthalpy at 298.15 K (Hartree): -453.946149
Free energy at 298.15 K (Hartree): -453.990618
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1520.864697886
Atomization energy at 298.15 K (kcal/mol): -1528.587451149
Atomization enthalpy at 298.15 K (kcal/mol): -1536.883747638
Atomization free energy at 298.15 K (kcal/mol): -1419.182512017