Molecule SMILES: OC1C2(O)CNC12C#N
Rotational constants A, B, C (GHz): 2.20165, 1.46654, 1.30759
Dipole moment mu (Debye): 3.5585
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1040.1828
Zero-point vibrational energy (Hartree): 0.112149
Internal energy at 0 K (Hartree): -453.894872
Internal energy at 298.15 K (Hartree): -453.886484
Enthalpy at 298.15 K (Hartree): -453.88554
Free energy at 298.15 K (Hartree): -453.927782
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1482.4862474461
Atomization energy at 298.15 K (kcal/mol): -1490.554130659
Atomization enthalpy at 298.15 K (kcal/mol): -1498.851054657
Atomization free energy at 298.15 K (kcal/mol): -1379.752356493