Molecule SMILES: CC(C)OC(=N)CCO
Rotational constants A, B, C (GHz): 2.74082, 0.78695, 0.72197
Dipole moment mu (Debye): 1.5431
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1700.2609
Zero-point vibrational energy (Hartree): 0.191808
Internal energy at 0 K (Hartree): -441.499713
Internal energy at 298.15 K (Hartree): -441.48863
Enthalpy at 298.15 K (Hartree): -441.487686
Free energy at 298.15 K (Hartree): -441.537169
Heat capacity at 298.15 K (cal/mol K): 39.208
Atomization energy at 0 K (kcal/mol): -2009.605730117
Atomization energy at 298.15 K (kcal/mol): -2022.202973292
Atomization enthalpy at 298.15 K (kcal/mol): -2034.650869325
Atomization free energy at 298.15 K (kcal/mol): -1863.234235795