Molecule SMILES: OC1C2COC(=N)OC12
Rotational constants A, B, C (GHz): 3.20728, 1.45363, 1.25259
Dipole moment mu (Debye): 3.273
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1011.1697
Zero-point vibrational energy (Hartree): 0.125534
Internal energy at 0 K (Hartree): -475.006701
Internal energy at 298.15 K (Hartree): -474.999243
Enthalpy at 298.15 K (Hartree): -474.998299
Free energy at 298.15 K (Hartree): -475.038847
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1564.5882699881
Atomization energy at 298.15 K (kcal/mol): -1574.128289315
Atomization enthalpy at 298.15 K (kcal/mol): -1583.018209318
Atomization free energy at 298.15 K (kcal/mol): -1454.74156452