Molecule SMILES: C1OC11C2COCC1N2
Rotational constants A, B, C (GHz): 2.83221, 1.59619, 1.52833
Dipole moment mu (Debye): 0.5386
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 957.7119
Zero-point vibrational energy (Hartree): 0.149721
Internal energy at 0 K (Hartree): -439.022006
Internal energy at 298.15 K (Hartree): -439.014884
Enthalpy at 298.15 K (Hartree): -439.01394
Free energy at 298.15 K (Hartree): -439.053368
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1710.525528082
Atomization energy at 298.15 K (kcal/mol): -1722.05412343
Atomization enthalpy at 298.15 K (kcal/mol): -1732.130035443
Atomization free energy at 298.15 K (kcal/mol): -1587.071917458