Molecule SMILES: C1C2COC=NC12
Rotational constants A, B, C (GHz): 4.41232, 3.45219, 2.33774
Dipole moment mu (Debye): 2.1283
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 587.3824
Zero-point vibrational energy (Hartree): 0.116209
Internal energy at 0 K (Hartree): -324.571081
Internal energy at 298.15 K (Hartree): -324.565527
Enthalpy at 298.15 K (Hartree): -324.564583
Free energy at 298.15 K (Hartree): -324.600322
Heat capacity at 298.15 K (cal/mol K): 21.259
Atomization energy at 0 K (kcal/mol): -1372.28060683
Atomization energy at 298.15 K (kcal/mol): -1381.238297805
Atomization enthalpy at 298.15 K (kcal/mol): -1388.943480816
Atomization free energy at 298.15 K (kcal/mol): -1279.377271871