Molecule SMILES: OC1CC2OC(=N)C2C1
Rotational constants A, B, C (GHz): 2.62801, 1.60742, 1.46048
Dipole moment mu (Debye): 3.8816
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 984.9703
Zero-point vibrational energy (Hartree): 0.149321
Internal energy at 0 K (Hartree): -439.098338
Internal energy at 298.15 K (Hartree): -439.090685
Enthalpy at 298.15 K (Hartree): -439.089741
Free energy at 298.15 K (Hartree): -439.130365
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1758.4245450701
Atomization energy at 298.15 K (kcal/mol): -1769.619933139
Atomization enthalpy at 298.15 K (kcal/mol): -1779.695845152
Atomization free energy at 298.15 K (kcal/mol): -1635.388227931