Molecule SMILES: OC(C#N)C1NCC1=O
Rotational constants A, B, C (GHz): 3.22391, 1.08353, 1.00455
Dipole moment mu (Debye): 4.2448
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1188.7301
Zero-point vibrational energy (Hartree): 0.111947
Internal energy at 0 K (Hartree): -453.938179
Internal energy at 298.15 K (Hartree): -453.929729
Enthalpy at 298.15 K (Hartree): -453.928785
Free energy at 298.15 K (Hartree): -453.972001
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1509.661779709
Atomization energy at 298.15 K (kcal/mol): -1517.6907573641
Atomization enthalpy at 298.15 K (kcal/mol): -1525.987681362
Atomization free energy at 298.15 K (kcal/mol): -1407.500176964