Molecule SMILES: O=CC1C2OC=NC12
Rotational constants A, B, C (GHz): 4.39677, 1.63046, 1.61645
Dipole moment mu (Debye): 2.9614
Isotropic polarizability alpha (Bohr^3): 58.39
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 810.3934
Zero-point vibrational energy (Hartree): 0.096183
Internal energy at 0 K (Hartree): -398.593418
Internal energy at 298.15 K (Hartree): -398.587065
Enthalpy at 298.15 K (Hartree): -398.586121
Free energy at 298.15 K (Hartree): -398.624344
Heat capacity at 298.15 K (cal/mol K): 23.173
Atomization energy at 0 K (kcal/mol): -1346.115991566
Atomization energy at 298.15 K (kcal/mol): -1353.6837501061
Atomization enthalpy at 298.15 K (kcal/mol): -1360.795309603
Atomization free energy at 298.15 K (kcal/mol): -1258.257828967