Molecule SMILES: OC1C2OC(=N)C1C2O
Rotational constants A, B, C (GHz): 2.47511, 1.66328, 1.30832
Dipole moment mu (Debye): 3.3705
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 991.5939
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -474.999496
Internal energy at 298.15 K (Hartree): -474.991926
Enthalpy at 298.15 K (Hartree): -474.990982
Free energy at 298.15 K (Hartree): -475.031234
Heat capacity at 298.15 K (cal/mol K): 29.85
Atomization energy at 0 K (kcal/mol): -1560.0670676431
Atomization energy at 298.15 K (kcal/mol): -1569.536805962
Atomization enthalpy at 298.15 K (kcal/mol): -1578.426725965
Atomization free energy at 298.15 K (kcal/mol): -1449.964338503