Molecule SMILES: CN1C2COCOCC12
Rotational constants A, B, C (GHz): 2.74962, 1.45393, 1.17452
Dipole moment mu (Debye): 1.9136
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1110.987
Zero-point vibrational energy (Hartree): 0.172997
Internal energy at 0 K (Hartree): -440.236495
Internal energy at 298.15 K (Hartree): -440.228529
Enthalpy at 298.15 K (Hartree): -440.227585
Free energy at 298.15 K (Hartree): -440.268726
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1844.776686069
Atomization energy at 298.15 K (kcal/mol): -1857.552769309
Atomization enthalpy at 298.15 K (kcal/mol): -1868.814673332
Atomization free energy at 298.15 K (kcal/mol): -1708.497418994