Molecule SMILES: OC1C2C3OC(=N)C1C23
Rotational constants A, B, C (GHz): 2.57227, 1.9963, 1.54173
Dipole moment mu (Debye): 3.3917
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 890.1559
Zero-point vibrational energy (Hartree): 0.126429
Internal energy at 0 K (Hartree): -437.864664
Internal energy at 298.15 K (Hartree): -437.857895
Enthalpy at 298.15 K (Hartree): -437.856951
Free energy at 298.15 K (Hartree): -437.895755
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1612.1346269181
Atomization energy at 298.15 K (kcal/mol): -1622.107627455
Atomization enthalpy at 298.15 K (kcal/mol): -1630.997547458
Atomization free energy at 298.15 K (kcal/mol): -1501.8819231271