Molecule SMILES: OC1C(NCC1=O)C#N
Rotational constants A, B, C (GHz): 3.00688, 1.30081, 0.949
Dipole moment mu (Debye): 3.5481
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1152.7163
Zero-point vibrational energy (Hartree): 0.112759
Internal energy at 0 K (Hartree): -453.960682
Internal energy at 298.15 K (Hartree): -453.952442
Enthalpy at 298.15 K (Hartree): -453.951498
Free energy at 298.15 K (Hartree): -453.99389
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -1523.7826147361
Atomization energy at 298.15 K (kcal/mol): -1531.943369281
Atomization enthalpy at 298.15 K (kcal/mol): -1540.240293279
Atomization free energy at 298.15 K (kcal/mol): -1421.235721465