Molecule SMILES: COC(=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.41761, 1.45949, 0.9854
Dipole moment mu (Debye): 3.9269
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1167.3018
Zero-point vibrational energy (Hartree): 0.111894
Internal energy at 0 K (Hartree): -453.956848
Internal energy at 298.15 K (Hartree): -453.947925
Enthalpy at 298.15 K (Hartree): -453.946981
Free energy at 298.15 K (Hartree): -453.991167
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1521.3767452301
Atomization energy at 298.15 K (kcal/mol): -1529.108911128
Atomization enthalpy at 298.15 K (kcal/mol): -1537.405835126
Atomization free energy at 298.15 K (kcal/mol): -1419.5270144581