Molecule SMILES: OC1CC11OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.30104, 1.33251, 1.09254
Dipole moment mu (Debye): 4.0604
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1102.8173
Zero-point vibrational energy (Hartree): 0.124231
Internal energy at 0 K (Hartree): -437.882277
Internal energy at 298.15 K (Hartree): -437.874554
Enthalpy at 298.15 K (Hartree): -437.87361
Free energy at 298.15 K (Hartree): -437.914452
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1623.1869429351
Atomization energy at 298.15 K (kcal/mol): -1632.561299886
Atomization enthalpy at 298.15 K (kcal/mol): -1641.451219889
Atomization free energy at 298.15 K (kcal/mol): -1513.6144589