Molecule SMILES: OCC12CN3C(CC1)C23
Rotational constants A, B, C (GHz): 3.2319, 1.43027, 1.23577
Dipole moment mu (Debye): 2.3367
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1071.274
Zero-point vibrational energy (Hartree): 0.172969
Internal energy at 0 K (Hartree): -403.10589
Internal energy at 298.15 K (Hartree): -403.098116
Enthalpy at 298.15 K (Hartree): -403.097172
Free energy at 298.15 K (Hartree): -403.137994
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1899.496725887
Atomization energy at 298.15 K (kcal/mol): -1912.393918364
Atomization enthalpy at 298.15 K (kcal/mol): -1923.655822387
Atomization free energy at 298.15 K (kcal/mol): -1763.393788841