Molecule SMILES: COC1OC(=N)OC1C
Rotational constants A, B, C (GHz): 2.23169, 1.58529, 1.03997
Dipole moment mu (Debye): 4.5223
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1175.8571
Zero-point vibrational energy (Hartree): 0.14711
Internal energy at 0 K (Hartree): -476.245938
Internal energy at 298.15 K (Hartree): -476.237047
Enthalpy at 298.15 K (Hartree): -476.236103
Free energy at 298.15 K (Hartree): -476.279926
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1714.3690207071
Atomization energy at 298.15 K (kcal/mol): -1724.786925125
Atomization enthalpy at 298.15 K (kcal/mol): -1734.862837138
Atomization free energy at 298.15 K (kcal/mol): -1592.307225045