Molecule SMILES: CC1C2OC=NC12
Rotational constants A, B, C (GHz): 4.54464, 2.82664, 2.74888
Dipole moment mu (Debye): 1.5316
Isotropic polarizability alpha (Bohr^3): 56.05
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 587.48
Zero-point vibrational energy (Hartree): 0.115004
Internal energy at 0 K (Hartree): -324.570823
Internal energy at 298.15 K (Hartree): -324.564927
Enthalpy at 298.15 K (Hartree): -324.563983
Free energy at 298.15 K (Hartree): -324.600436
Heat capacity at 298.15 K (cal/mol K): 22.07
Atomization energy at 0 K (kcal/mol): -1372.1187095081
Atomization energy at 298.15 K (kcal/mol): -1380.861792405
Atomization enthalpy at 298.15 K (kcal/mol): -1388.566975416
Atomization free energy at 298.15 K (kcal/mol): -1279.448807897