Molecule SMILES: CC1OCOCC2NC12
Rotational constants A, B, C (GHz): 2.50133, 1.6725, 1.14622
Dipole moment mu (Debye): 3.2543
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1109.6894
Zero-point vibrational energy (Hartree): 0.172729
Internal energy at 0 K (Hartree): -440.255785
Internal energy at 298.15 K (Hartree): -440.247694
Enthalpy at 298.15 K (Hartree): -440.246749
Free energy at 298.15 K (Hartree): -440.288304
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1856.8813346791
Atomization energy at 298.15 K (kcal/mol): -1869.578979294
Atomization enthalpy at 298.15 K (kcal/mol): -1880.840255808
Atomization free energy at 298.15 K (kcal/mol): -1720.782790196