Molecule SMILES: CC1(O)CC1NCC#N
Rotational constants A, B, C (GHz): 4.33704, 0.71538, 0.67453
Dipole moment mu (Debye): 4.7704
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1655.8809
Zero-point vibrational energy (Hartree): 0.157235
Internal energy at 0 K (Hartree): -419.186371
Internal energy at 298.15 K (Hartree): -419.17641
Enthalpy at 298.15 K (Hartree): -419.175465
Free energy at 298.15 K (Hartree): -419.221807
Heat capacity at 298.15 K (cal/mol K): 36.195
Atomization energy at 0 K (kcal/mol): -1801.395106372
Atomization energy at 298.15 K (kcal/mol): -1812.030756413
Atomization enthalpy at 298.15 K (kcal/mol): -1822.699036922
Atomization free energy at 298.15 K (kcal/mol): -1673.7604032811