Molecule SMILES: CC1OC(=N)C11CN1C
Rotational constants A, B, C (GHz): 2.13859, 1.59538, 1.13255
Dipole moment mu (Debye): 3.7257
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1156.6831
Zero-point vibrational energy (Hartree): 0.158086
Internal energy at 0 K (Hartree): -419.176226
Internal energy at 298.15 K (Hartree): -419.167252
Enthalpy at 298.15 K (Hartree): -419.166307
Free energy at 298.15 K (Hartree): -419.209722
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1795.029027567
Atomization energy at 298.15 K (kcal/mol): -1806.2840289911
Atomization enthalpy at 298.15 K (kcal/mol): -1816.9523095
Atomization free energy at 298.15 K (kcal/mol): -1666.176957016