Molecule SMILES: CCC(C)OC(=N)OC
Rotational constants A, B, C (GHz): 2.74317, 0.918, 0.77786
Dipole moment mu (Debye): 1.2667
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1593.8265
Zero-point vibrational energy (Hartree): 0.191738
Internal energy at 0 K (Hartree): -441.505105
Internal energy at 298.15 K (Hartree): -441.494207
Enthalpy at 298.15 K (Hartree): -441.493263
Free energy at 298.15 K (Hartree): -441.541654
Heat capacity at 298.15 K (cal/mol K): 38.692
Atomization energy at 0 K (kcal/mol): -2012.9892586451
Atomization energy at 298.15 K (kcal/mol): -2025.702590985
Atomization enthalpy at 298.15 K (kcal/mol): -2038.1504870181
Atomization free energy at 298.15 K (kcal/mol): -1866.04861366