Molecule SMILES: OC1CNC(=O)C=C1
Rotational constants A, B, C (GHz): 3.96766, 1.70599, 1.41609
Dipole moment mu (Debye): 2.6486
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 875.2959
Zero-point vibrational energy (Hartree): 0.121032
Internal energy at 0 K (Hartree): -399.839284
Internal energy at 298.15 K (Hartree): -399.832205
Enthalpy at 298.15 K (Hartree): -399.831261
Free energy at 298.15 K (Hartree): -399.870583
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1500.0564994461
Atomization energy at 298.15 K (kcal/mol): -1508.94579194
Atomization enthalpy at 298.15 K (kcal/mol): -1517.243343447
Atomization free energy at 298.15 K (kcal/mol): -1399.061435932