Molecule SMILES: COCC1OCC(=N)O1
Rotational constants A, B, C (GHz): 2.71244, 1.21391, 1.08284
Dipole moment mu (Debye): 3.2061
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1208.8573
Zero-point vibrational energy (Hartree): 0.147188
Internal energy at 0 K (Hartree): -476.220893
Internal energy at 298.15 K (Hartree): -476.212015
Enthalpy at 298.15 K (Hartree): -476.211071
Free energy at 298.15 K (Hartree): -476.255431
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1698.6530578021
Atomization energy at 298.15 K (kcal/mol): -1709.079119837
Atomization enthalpy at 298.15 K (kcal/mol): -1719.15503185
Atomization free energy at 298.15 K (kcal/mol): -1576.93639209