Molecule SMILES: CC12COC3(C)C1NC23
Rotational constants A, B, C (GHz): 2.88856, 1.81862, 1.30764
Dipole moment mu (Debye): 0.1903
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1019.5866
Zero-point vibrational energy (Hartree): 0.1715
Internal energy at 0 K (Hartree): -403.095416
Internal energy at 298.15 K (Hartree): -403.087552
Enthalpy at 298.15 K (Hartree): -403.086607
Free energy at 298.15 K (Hartree): -403.127046
Heat capacity at 298.15 K (cal/mol K): 31.981
Atomization energy at 0 K (kcal/mol): -1892.9241966211
Atomization energy at 298.15 K (kcal/mol): -1905.7649132881
Atomization enthalpy at 298.15 K (kcal/mol): -1917.026189802
Atomization free energy at 298.15 K (kcal/mol): -1756.523820309