Molecule SMILES: OCC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.18458, 1.46484, 1.3877
Dipole moment mu (Debye): 2.1686
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 923.7429
Zero-point vibrational energy (Hartree): 0.118902
Internal energy at 0 K (Hartree): -399.756888
Internal energy at 298.15 K (Hartree): -399.749623
Enthalpy at 298.15 K (Hartree): -399.748679
Free energy at 298.15 K (Hartree): -399.788881
Heat capacity at 298.15 K (cal/mol K): 26.99
Atomization energy at 0 K (kcal/mol): -1448.3522678821
Atomization energy at 298.15 K (kcal/mol): -1457.124843702
Atomization enthalpy at 298.15 K (kcal/mol): -1465.422395209
Atomization free energy at 298.15 K (kcal/mol): -1347.792695614