Molecule SMILES: COCC(C)OC(N)=O
Rotational constants A, B, C (GHz): 3.2288, 0.83172, 0.73152
Dipole moment mu (Debye): 2.2628
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1602.7527
Zero-point vibrational energy (Hartree): 0.168513
Internal energy at 0 K (Hartree): -477.460738
Internal energy at 298.15 K (Hartree): -477.450012
Enthalpy at 298.15 K (Hartree): -477.449067
Free energy at 298.15 K (Hartree): -477.497482
Heat capacity at 298.15 K (cal/mol K): 37.431
Atomization energy at 0 K (kcal/mol): -1848.8153339931
Atomization energy at 298.15 K (kcal/mol): -1859.8588648841
Atomization enthalpy at 298.15 K (kcal/mol): -1871.1201413981
Atomization free energy at 298.15 K (kcal/mol): -1715.1119913631