Molecule SMILES: CC1C2OC(C3CN3)C12
Rotational constants A, B, C (GHz): 3.02436, 1.35345, 1.15094
Dipole moment mu (Debye): 2.2529
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1141.6389
Zero-point vibrational energy (Hartree): 0.171528
Internal energy at 0 K (Hartree): -403.069748
Internal energy at 298.15 K (Hartree): -403.061325
Enthalpy at 298.15 K (Hartree): -403.060381
Free energy at 298.15 K (Hartree): -403.103056
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1876.8172956091
Atomization energy at 298.15 K (kcal/mol): -1889.307234745
Atomization enthalpy at 298.15 K (kcal/mol): -1900.569138768
Atomization free energy at 298.15 K (kcal/mol): -1741.469879399