Molecule SMILES: OCC1C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.96035, 1.50116, 1.20067
Dipole moment mu (Debye): 3.1337
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1050.4436
Zero-point vibrational energy (Hartree): 0.149011
Internal energy at 0 K (Hartree): -439.028771
Internal energy at 298.15 K (Hartree): -439.021074
Enthalpy at 298.15 K (Hartree): -439.02013
Free energy at 298.15 K (Hartree): -439.061185
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1714.7706264671
Atomization energy at 298.15 K (kcal/mol): -1725.93840414
Atomization enthalpy at 298.15 K (kcal/mol): -1736.014316153
Atomization free energy at 298.15 K (kcal/mol): -1591.9771553111