Molecule SMILES: C1C2CN=COC12
Rotational constants A, B, C (GHz): 4.4157, 3.42768, 2.261
Dipole moment mu (Debye): 2.0687
Isotropic polarizability alpha (Bohr^3): 56.89
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 595.9176
Zero-point vibrational energy (Hartree): 0.116021
Internal energy at 0 K (Hartree): -324.569596
Internal energy at 298.15 K (Hartree): -324.564018
Enthalpy at 298.15 K (Hartree): -324.563074
Free energy at 298.15 K (Hartree): -324.598961
Heat capacity at 298.15 K (cal/mol K): 21.319
Atomization energy at 0 K (kcal/mol): -1371.348755965
Atomization energy at 298.15 K (kcal/mol): -1380.291386724
Atomization enthalpy at 298.15 K (kcal/mol): -1387.996569735
Atomization free energy at 298.15 K (kcal/mol): -1278.523232122