Molecule SMILES: O=C1COC2CN3C2C13
Rotational constants A, B, C (GHz): 2.79156, 1.91733, 1.414
Dipole moment mu (Debye): 2.467
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 909.8583
Zero-point vibrational energy (Hartree): 0.126176
Internal energy at 0 K (Hartree): -437.846049
Internal energy at 298.15 K (Hartree): -437.839394
Enthalpy at 298.15 K (Hartree): -437.838449
Free energy at 298.15 K (Hartree): -437.877175
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1600.4535468831
Atomization energy at 298.15 K (kcal/mol): -1610.4980834461
Atomization enthalpy at 298.15 K (kcal/mol): -1619.3873759401
Atomization free energy at 298.15 K (kcal/mol): -1490.222805907