Molecule SMILES: CC1OCOC(=N)C1C
Rotational constants A, B, C (GHz): 2.40103, 1.55544, 1.14044
Dipole moment mu (Debye): 2.0772
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1140.3095
Zero-point vibrational energy (Hartree): 0.171582
Internal energy at 0 K (Hartree): -440.306817
Internal energy at 298.15 K (Hartree): -440.29794
Enthalpy at 298.15 K (Hartree): -440.296996
Free energy at 298.15 K (Hartree): -440.34022
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1888.9043739671
Atomization energy at 298.15 K (kcal/mol): -1901.108796508
Atomization enthalpy at 298.15 K (kcal/mol): -1912.370700531
Atomization free energy at 298.15 K (kcal/mol): -1753.36054744