Molecule SMILES: CC(=O)C1C2OC=NC12
Rotational constants A, B, C (GHz): 3.36042, 1.42665, 1.30362
Dipole moment mu (Debye): 3.2713
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1015.4321
Zero-point vibrational energy (Hartree): 0.124234
Internal energy at 0 K (Hartree): -437.8946
Internal energy at 298.15 K (Hartree): -437.886856
Enthalpy at 298.15 K (Hartree): -437.885911
Free energy at 298.15 K (Hartree): -437.927334
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1630.9197363421
Atomization energy at 298.15 K (kcal/mol): -1640.2809156041
Atomization enthalpy at 298.15 K (kcal/mol): -1649.170208098
Atomization free energy at 298.15 K (kcal/mol): -1521.698029838