Molecule SMILES: OC(C#N)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.3794, 1.01454, 0.8208
Dipole moment mu (Debye): 2.8727
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1308.5032
Zero-point vibrational energy (Hartree): 0.111754
Internal energy at 0 K (Hartree): -453.967915
Internal energy at 298.15 K (Hartree): -453.959132
Enthalpy at 298.15 K (Hartree): -453.958188
Free energy at 298.15 K (Hartree): -454.002214
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1528.3213873331
Atomization energy at 298.15 K (kcal/mol): -1536.1414044911
Atomization enthalpy at 298.15 K (kcal/mol): -1544.438328489
Atomization free energy at 298.15 K (kcal/mol): -1426.459106381