Molecule SMILES: OC1C2OCOC(=N)C12
Rotational constants A, B, C (GHz): 2.37545, 1.85252, 1.38005
Dipole moment mu (Debye): 3.2703
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 956.7333
Zero-point vibrational energy (Hartree): 0.125666
Internal energy at 0 K (Hartree): -475.003855
Internal energy at 298.15 K (Hartree): -474.996446
Enthalpy at 298.15 K (Hartree): -474.995502
Free energy at 298.15 K (Hartree): -475.035837
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1562.8023793741
Atomization energy at 298.15 K (kcal/mol): -1572.373146642
Atomization enthalpy at 298.15 K (kcal/mol): -1581.263066645
Atomization free energy at 298.15 K (kcal/mol): -1452.85276243