Molecule SMILES: NC1(CC1OC=O)C#N
Rotational constants A, B, C (GHz): 4.39153, 0.84033, 0.79913
Dipole moment mu (Debye): 2.3536
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1388.4177
Zero-point vibrational energy (Hartree): 0.110621
Internal energy at 0 K (Hartree): -453.944209
Internal energy at 298.15 K (Hartree): -453.934926
Enthalpy at 298.15 K (Hartree): -453.933982
Free energy at 298.15 K (Hartree): -453.979241
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1513.445658979
Atomization energy at 298.15 K (kcal/mol): -1520.951921637
Atomization enthalpy at 298.15 K (kcal/mol): -1529.248845635
Atomization free energy at 298.15 K (kcal/mol): -1412.043342124