Molecule SMILES: NC(=O)C1C2C3CN1C23
Rotational constants A, B, C (GHz): 3.54628, 1.44351, 1.23962
Dipole moment mu (Debye): 4.6204
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1019.5639
Zero-point vibrational energy (Hartree): 0.136826
Internal energy at 0 K (Hartree): -417.953007
Internal energy at 298.15 K (Hartree): -417.945154
Enthalpy at 298.15 K (Hartree): -417.94421
Free energy at 298.15 K (Hartree): -417.986329
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1655.2997160101
Atomization energy at 298.15 K (kcal/mol): -1665.481049535
Atomization enthalpy at 298.15 K (kcal/mol): -1674.963965543
Atomization free energy at 298.15 K (kcal/mol): -1539.709420665