Molecule SMILES: CC1NC(CO)C1=NO
Rotational constants A, B, C (GHz): 2.59, 1.10593, 0.87496
Dipole moment mu (Debye): 2.2657
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1349.8892
Zero-point vibrational energy (Hartree): 0.158158
Internal energy at 0 K (Hartree): -456.273137
Internal energy at 298.15 K (Hartree): -456.263473
Enthalpy at 298.15 K (Hartree): -456.262529
Free energy at 298.15 K (Hartree): -456.308098
Heat capacity at 298.15 K (cal/mol K): 35.266
Atomization energy at 0 K (kcal/mol): -1719.1656995031
Atomization energy at 298.15 K (kcal/mol): -1729.987092208
Atomization enthalpy at 298.15 K (kcal/mol): -1740.656000226
Atomization free energy at 298.15 K (kcal/mol): -1590.976905965