Molecule SMILES: OC1(CC#N)CNC1=O
Rotational constants A, B, C (GHz): 2.74107, 1.309, 1.11914
Dipole moment mu (Debye): 5.8781
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1097.8011
Zero-point vibrational energy (Hartree): 0.111666
Internal energy at 0 K (Hartree): -453.971805
Internal energy at 298.15 K (Hartree): -453.962963
Enthalpy at 298.15 K (Hartree): -453.962019
Free energy at 298.15 K (Hartree): -454.005783
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1530.7623973431
Atomization energy at 298.15 K (kcal/mol): -1538.5453914701
Atomization enthalpy at 298.15 K (kcal/mol): -1546.8423154681
Atomization free energy at 298.15 K (kcal/mol): -1428.698686002