Molecule SMILES: OC1CC2=CNC(=O)C12
Rotational constants A, B, C (GHz): 2.75947, 1.67015, 1.30115
Dipole moment mu (Debye): 3.9933
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 981.2641
Zero-point vibrational energy (Hartree): 0.125294
Internal energy at 0 K (Hartree): -437.88537
Internal energy at 298.15 K (Hartree): -437.877792
Enthalpy at 298.15 K (Hartree): -437.876848
Free energy at 298.15 K (Hartree): -437.917347
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1625.1278282721
Atomization energy at 298.15 K (kcal/mol): -1634.593174028
Atomization enthalpy at 298.15 K (kcal/mol): -1643.483094031
Atomization free energy at 298.15 K (kcal/mol): -1515.431097455