Molecule SMILES: CC1OCC2C3CN3C12
Rotational constants A, B, C (GHz): 2.57213, 1.87305, 1.44542
Dipole moment mu (Debye): 1.393
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 983.0441
Zero-point vibrational energy (Hartree): 0.173168
Internal energy at 0 K (Hartree): -403.103946
Internal energy at 298.15 K (Hartree): -403.09647
Enthalpy at 298.15 K (Hartree): -403.095526
Free energy at 298.15 K (Hartree): -403.135506
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1898.2768483911
Atomization energy at 298.15 K (kcal/mol): -1911.36103855
Atomization enthalpy at 298.15 K (kcal/mol): -1922.622942573
Atomization free energy at 298.15 K (kcal/mol): -1761.8325464491