Molecule SMILES: OC12CN3C(COC1)C23
Rotational constants A, B, C (GHz): 2.62202, 1.96021, 1.44699
Dipole moment mu (Debye): 1.5029
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 931.6652
Zero-point vibrational energy (Hartree): 0.149224
Internal energy at 0 K (Hartree): -439.029759
Internal energy at 298.15 K (Hartree): -439.022564
Enthalpy at 298.15 K (Hartree): -439.02162
Free energy at 298.15 K (Hartree): -439.060844
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1715.3906053591
Atomization energy at 298.15 K (kcal/mol): -1726.87339255
Atomization enthalpy at 298.15 K (kcal/mol): -1736.949304563
Atomization free energy at 298.15 K (kcal/mol): -1591.763174742